GENERAL INFO
| Title: | /Emission_properties SOC_Root_0_Ground_State |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328087 |
| Program: | Orca 5.0 - STABLE |
| Author: | Bandeira, Nuno |
| Formula: | C11H6BrClN3O3Re |
| Calculation type: | Single point |
| Method: | TDDFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Re1 | Cl3 | 2.475311 |
| Re1 | N14 | 2.246070 |
| Re1 | N8 | 2.132297 |
| Re1 | C7 | 1.918023 |
| Re1 | C15 | 1.899199 |
| Re1 | C18 | 1.898917 |
| Br2 | C16 | 1.868075 |
| O4 | C7 | 1.155397 |
| O5 | C18 | 1.159331 |
| O6 | C15 | 1.157071 |
| N8 | N9 | 1.342682 |
| N8 | C13 | 1.324907 |
| N9 | C17 | 1.396315 |
| N9 | C11 | 1.361308 |
| C10 | C13 | 1.408619 |
| C10 | C11 | 1.376079 |
| C10 | H21 | 1.087216 |
| C11 | H22 | 1.087137 |
| C12 | C17 | 1.390182 |
| C12 | C20 | 1.386478 |
| C12 | H23 | 1.089233 |
| C13 | H24 | 1.088787 |
| N14 | C17 | 1.348762 |
| N14 | C16 | 1.341344 |
| C16 | C19 | 1.390042 |
| C19 | C20 | 1.389981 |
| C19 | H25 | 1.090029 |
| C20 | H26 | 1.092185 |
Solvation input
| CPCM Dielectric | -0.04073778Eh |
Parameters: |
|
| Epsilon | 38.3000 |
| Refrac | 1.4300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Re | 2.4000 |
| Br | 2.2200 |
| Cl | 2.1000 |
| O | 1.8240 |
| C | 2.0400 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -20559.95404134 | Eh |
| Nuclear Repulsion | 4115.80231690 | Eh |
| Electronic Energy | -24675.75635824 | Eh |
| One Electron Energy | -36468.83042498 | Eh |
| Two Electron Energy | 11793.07406674 | Eh |
| Potential Energy | -43408.41576305 | Eh |
| Kinetic Energy | 22848.46172171 | Eh |
| Virial Ratio | 1.89983975 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.07214 | 17.61144 | -4.46071 |
| y | 38.97701 | -34.92691 | 4.05009 |
| z | -2.06952 | 3.16030 | 1.09078 |
| μ [Debye] | 15.56340 |
Frontier orbitals
All
Homo/Lumo range:
TDHF / TDDFT
| Root | Spin | Total energy (au) | ∆E (eV) | ∆E (cm-1) | nm | osc. strength | Transition dipole moment | |||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | Total | |||||||
| GS | Singlet | -755.575100 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -755.458586 | 3.17 | 25572 | 391.062 | 1.66E-02 | 3.39E-02 | 4.57E-01 | 6.24E-02 | 4.63E-01 |
| 2 | singlet | -755.450200 | 3.40 | 27412 | 364.804 | 1.14E-01 | 9.39E-01 | -6.93E-01 | 1.02E-01 | 1.17 |
| 3 | singlet | -755.439386 | 3.69 | 29786 | 335.735 | 3.45E-04 | -4.70E-02 | -3.74E-02 | 1.43E-02 | 6.18E-02 |
| 4 | singlet | -755.433900 | 3.84 | 30990 | 322.691 | 3.22E-02 | -3.64E-01 | 4.28E-01 | -1.61E-01 | 5.85E-01 |
| 5 | singlet | -755.427857 | 4.01 | 32316 | 309.448 | 6.87E-03 | -2.35E-01 | -1.89E-02 | -1.19E-01 | 2.64E-01 |
| 6 | singlet | -755.420175 | 4.22 | 34002 | 294.104 | 6.18E-03 | 2.88E-02 | 5.55E-02 | -2.36E-01 | 2.44E-01 |
| 7 | singlet | -755.415195 | 4.35 | 35095 | 284.945 | 1.19E-02 | -1.12E-01 | -2.67E-01 | -1.65E-01 | 3.34E-01 |
| 8 | singlet | -755.413756 | 4.39 | 35411 | 282.404 | 1.27E-01 | 7.03E-01 | 8.26E-01 | 8.63E-02 | 1.08 |
| 9 | singlet | -755.413262 | 4.40 | 35519 | 281.540 | 3.42E-01 | -1.09 | -1.40 | -1.06E-02 | 1.78 |
| 10 | singlet | -755.408058 | 4.55 | 36661 | 272.770 | 1.92E-02 | -1.88E-01 | 7.15E-02 | 3.63E-01 | 4.15E-01 |
| 11 | singlet | -755.401051 | 4.74 | 38199 | 261.789 | 6.00E-02 | 2.29E-01 | -6.80E-01 | -3.71E-02 | 7.19E-01 |
| 12 | singlet | -755.398244 | 4.81 | 38815 | 257.634 | 4.56E-02 | 9.13E-02 | -3.89E-01 | -4.76E-01 | 6.22E-01 |
| 13 | singlet | -755.396506 | 4.86 | 39197 | 255.126 | 6.46E-02 | -5.39E-01 | -4.49E-01 | 2.21E-01 | 7.36E-01 |
| 14 | singlet | -755.392393 | 4.97 | 40099 | 249.382 | 1.11E-02 | 5.82E-02 | 2.01E-01 | 2.17E-01 | 3.02E-01 |
| 15 | singlet | -755.389052 | 5.06 | 40833 | 244.905 | 4.60E-02 | 5.33E-01 | 1.94E-01 | 2.20E-01 | 6.09E-01 |
| 16 | singlet | -755.384090 | 5.20 | 41922 | 238.543 | 4.33E-01 | -1.77 | 3.70E-01 | -3.17E-01 | 1.84 |
| 17 | singlet | -755.382694 | 5.24 | 42228 | 236.812 | 1.19E-01 | 3.16E-01 | -9.10E-01 | 6.73E-02 | 9.66E-01 |
| 18 | singlet | -755.378682 | 5.34 | 43109 | 231.975 | 5.82E-02 | 3.63E-01 | 4.94E-01 | 2.61E-01 | 6.66E-01 |
| 19 | singlet | -755.377461 | 5.38 | 43377 | 230.542 | 2.50E-02 | 9.39E-02 | -4.25E-01 | 4.40E-03 | 4.35E-01 |
| 20 | singlet | -755.375483 | 5.43 | 43811 | 228.257 | 2.73E-02 | 4.04E-01 | -5.83E-02 | -1.96E-01 | 4.53E-01 |
| 21 | singlet | -755.372515 | 5.51 | 44462 | 224.913 | 1.31E-02 | -1.66E-01 | -1.87E-01 | -1.85E-01 | 3.12E-01 |
| 22 | singlet | -755.371336 | 5.54 | 44721 | 223.612 | 3.22E-02 | 3.98E-01 | 2.80E-01 | -1.41E-02 | 4.87E-01 |
| 23 | singlet | -755.369634 | 5.59 | 45094 | 221.760 | 6.62E-02 | -4.69E-01 | -4.85E-01 | -1.65E-01 | 6.95E-01 |
| 24 | singlet | -755.368817 | 5.61 | 45274 | 220.881 | 7.82E-03 | 2.22E-01 | 8.14E-02 | 2.62E-02 | 2.38E-01 |
| 25 | singlet | -755.367849 | 5.64 | 45486 | 219.849 | 6.47E-02 | 2.06E-02 | 6.67E-01 | 1.50E-01 | 6.84E-01 |
| 26 | singlet | -755.367732 | 5.64 | 45512 | 219.726 | 2.77E-02 | -3.99E-01 | -2.02E-01 | 1.34E-02 | 4.48E-01 |
| 27 | singlet | -755.366513 | 5.68 | 45779 | 218.441 | 2.21E-02 | 9.99E-02 | 4.83E-02 | -3.83E-01 | 3.99E-01 |
| 28 | singlet | -755.365543 | 5.70 | 45992 | 217.430 | 9.55E-02 | -2.33E-01 | -7.33E-01 | 3.03E-01 | 8.27E-01 |
| 29 | singlet | -755.365007 | 5.72 | 46110 | 216.876 | 6.12E-02 | 5.37E-01 | 3.78E-01 | -7.65E-02 | 6.61E-01 |
| 30 | singlet | -755.364649 | 5.73 | 46188 | 216.507 | 9.29E-03 | -6.99E-02 | 3.09E-03 | -2.47E-01 | 2.57E-01 |
| 31 | singlet | -755.361506 | 5.81 | 46878 | 213.321 | 7.10E-03 | -4.66E-02 | 7.18E-02 | -2.06E-01 | 2.23E-01 |
| 32 | singlet | -755.357467 | 5.92 | 47765 | 209.362 | 4.22E-03 | 1.22E-01 | -1.15E-01 | -2.78E-02 | 1.70E-01 |
| 33 | singlet | -755.354754 | 6.00 | 48360 | 206.784 | 2.46E-02 | -1.20E-01 | -1.10E-01 | -3.75E-01 | 4.09E-01 |
| 34 | singlet | -755.352447 | 6.06 | 48866 | 204.642 | 1.52E-03 | 4.45E-02 | -5.81E-02 | 7.01E-02 | 1.01E-01 |
| 35 | singlet | -755.352199 | 6.07 | 48921 | 204.414 | 1.36E-01 | 3.01E-01 | 9.01E-01 | -1.22E-01 | 9.57E-01 |
| 36 | singlet | -755.351497 | 6.08 | 49075 | 203.772 | 6.03E-02 | 1.16E-01 | -5.81E-01 | -2.31E-01 | 6.36E-01 |
| 37 | singlet | -755.351061 | 6.10 | 49171 | 203.375 | 9.10E-02 | 7.32E-01 | 2.60E-01 | 7.39E-02 | 7.80E-01 |
| 38 | singlet | -755.349567 | 6.14 | 49499 | 202.028 | 3.78E-02 | 2.76E-01 | 3.80E-01 | -1.73E-01 | 5.01E-01 |
| 39 | singlet | -755.347069 | 6.20 | 50047 | 199.815 | 8.05E-03 | 2.19E-01 | 3.00E-02 | 6.13E-02 | 2.30E-01 |
| 40 | singlet | -755.346896 | 6.21 | 50085 | 199.664 | 5.63E-02 | 5.10E-01 | 1.03E-01 | -3.15E-01 | 6.08E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.17Osc. strength : 1.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 121a | -6.3538 | 122a | -2.2220 | 97.93 |
2 singlet∆E (eV): 3.40Osc. strength : 1.14E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.5329 | 122a | -2.2220 | 97.45 |
3 singlet∆E (eV): 3.69Osc. strength : 3.45E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 122a | -2.2220 | 97.92 |
| 119a | -6.9390 | 125a | -0.4523 | 1.01 |
4 singlet∆E (eV): 3.84Osc. strength : 3.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 121a | -6.3538 | 123a | -1.6453 | 98.11 |
5 singlet∆E (eV): 4.01Osc. strength : 6.87E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 3.03 |
| 120a | -6.5329 | 123a | -1.6453 | 95.46 |
6 singlet∆E (eV): 4.22Osc. strength : 6.18E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.5329 | 124a | -0.7636 | 1.42 |
| 121a | -6.3538 | 124a | -0.7636 | 90.1 |
| 121a | -6.3538 | 127a | 0.1580 | 1.42 |
7 singlet∆E (eV): 4.35Osc. strength : 1.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 2.7 |
| 119a | -6.9390 | 123a | -1.6453 | 1.53 |
| 119a | -6.9390 | 124a | -0.7636 | 3.28 |
| 120a | -6.5329 | 124a | -0.7636 | 65.39 |
| 120a | -6.5329 | 125a | -0.4523 | 1.61 |
| 120a | -6.5329 | 127a | 0.1580 | 1.85 |
| 121a | -6.3538 | 125a | -0.4523 | 19.57 |
8 singlet∆E (eV): 4.39Osc. strength : 1.27E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 27.6 |
| 119a | -6.9390 | 123a | -1.6453 | 67.29 |
| 120a | -6.5329 | 123a | -1.6453 | 1.01 |
9 singlet∆E (eV): 4.40Osc. strength : 3.42E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 58.62 |
| 119a | -6.9390 | 123a | -1.6453 | 29.1 |
| 120a | -6.5329 | 123a | -1.6453 | 2.17 |
| 120a | -6.5329 | 124a | -0.7636 | 2.68 |
10 singlet∆E (eV): 4.55Osc. strength : 1.92E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 123a | -1.6453 | 1 |
| 119a | -6.9390 | 124a | -0.7636 | 4.2 |
| 119a | -6.9390 | 125a | -0.4523 | 1.43 |
| 120a | -6.5329 | 124a | -0.7636 | 11.47 |
| 120a | -6.5329 | 125a | -0.4523 | 23.49 |
| 120a | -6.5329 | 126a | -0.0298 | 2 |
| 121a | -6.3538 | 124a | -0.7636 | 1.03 |
| 121a | -6.3538 | 125a | -0.4523 | 47.17 |
| 121a | -6.3538 | 126a | -0.0298 | 2.72 |
11 singlet∆E (eV): 4.74Osc. strength : 6.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 95.3 |
12 singlet∆E (eV): 4.81Osc. strength : 4.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 124a | -0.7636 | 11.4 |
| 119a | -6.9390 | 125a | -0.4523 | 10.94 |
| 119a | -6.9390 | 127a | 0.1580 | 1 |
| 119a | -6.9390 | 129a | 0.7367 | 1.09 |
| 120a | -6.5329 | 124a | -0.7636 | 4.93 |
| 120a | -6.5329 | 125a | -0.4523 | 43.27 |
| 121a | -6.3538 | 125a | -0.4523 | 10.96 |
| 121a | -6.3538 | 126a | -0.0298 | 1.94 |
| 121a | -6.3538 | 127a | 0.1580 | 2.25 |
| 121a | -6.3538 | 128a | 0.4845 | 6.42 |
13 singlet∆E (eV): 4.86Osc. strength : 6.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 122a | -2.2220 | 2.46 |
| 118a | -7.4806 | 123a | -1.6453 | 1.01 |
| 119a | -6.9390 | 124a | -0.7636 | 49.51 |
| 119a | -6.9390 | 125a | -0.4523 | 9.09 |
| 119a | -6.9390 | 126a | -0.0298 | 1.08 |
| 120a | -6.5329 | 124a | -0.7636 | 3.91 |
| 120a | -6.5329 | 125a | -0.4523 | 16.83 |
| 120a | -6.5329 | 127a | 0.1580 | 1.52 |
| 120a | -6.5329 | 128a | 0.4845 | 2.1 |
| 121a | -6.3538 | 126a | -0.0298 | 1.23 |
14 singlet∆E (eV): 4.97Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 122a | -2.2220 | 74.76 |
| 118a | -7.4806 | 123a | -1.6453 | 11.46 |
| 119a | -6.9390 | 125a | -0.4523 | 7.35 |
| 121a | -6.3538 | 126a | -0.0298 | 1.31 |
15 singlet∆E (eV): 5.06Osc. strength : 4.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 122a | -2.2220 | 6.21 |
| 119a | -6.9390 | 124a | -0.7636 | 9 |
| 119a | -6.9390 | 125a | -0.4523 | 56.78 |
| 119a | -6.9390 | 128a | 0.4845 | 1.38 |
| 120a | -6.5329 | 126a | -0.0298 | 2.95 |
| 120a | -6.5329 | 127a | 0.1580 | 1.45 |
| 120a | -6.5329 | 128a | 0.4845 | 3.99 |
| 121a | -6.3538 | 125a | -0.4523 | 2.54 |
| 121a | -6.3538 | 126a | -0.0298 | 4.65 |
| 121a | -6.3538 | 127a | 0.1580 | 1.23 |
16 singlet∆E (eV): 5.20Osc. strength : 4.33E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 1.88 |
| 115a | -8.6042 | 122a | -2.2220 | 4.19 |
| 116a | -8.1594 | 122a | -2.2220 | 10.85 |
| 116a | -8.1594 | 123a | -1.6453 | 1.44 |
| 118a | -7.4806 | 122a | -2.2220 | 1.12 |
| 118a | -7.4806 | 123a | -1.6453 | 69.26 |
| 120a | -6.5329 | 126a | -0.0298 | 3.8 |
17 singlet∆E (eV): 5.24Osc. strength : 1.19E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 122a | -2.2220 | 1.1 |
| 119a | -6.9390 | 124a | -0.7636 | 1.02 |
| 119a | -6.9390 | 129a | 0.7367 | 1.04 |
| 120a | -6.5329 | 126a | -0.0298 | 4.32 |
| 120a | -6.5329 | 128a | 0.4845 | 2 |
| 121a | -6.3538 | 125a | -0.4523 | 5.98 |
| 121a | -6.3538 | 126a | -0.0298 | 60.27 |
| 121a | -6.3538 | 127a | 0.1580 | 1.72 |
| 121a | -6.3538 | 129a | 0.7367 | 14.7 |
18 singlet∆E (eV): 5.34Osc. strength : 5.82E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 123a | -1.6453 | 3.59 |
| 118a | -7.4806 | 123a | -1.6453 | 2.17 |
| 119a | -6.9390 | 125a | -0.4523 | 2.04 |
| 119a | -6.9390 | 127a | 0.1580 | 1.03 |
| 119a | -6.9390 | 128a | 0.4845 | 1.19 |
| 119a | -6.9390 | 129a | 0.7367 | 1.3 |
| 120a | -6.5329 | 125a | -0.4523 | 2.56 |
| 120a | -6.5329 | 126a | -0.0298 | 7.22 |
| 120a | -6.5329 | 129a | 0.7367 | 5.17 |
| 121a | -6.3538 | 125a | -0.4523 | 2.33 |
Warning: Σc2i < 50 %
19 singlet∆E (eV): 5.38Osc. strength : 2.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6042 | 122a | -2.2220 | 1.26 |
| 117a | -7.8606 | 123a | -1.6453 | 93.03 |
| 121a | -6.3538 | 127a | 0.1580 | 2.04 |
20 singlet∆E (eV): 5.43Osc. strength : 2.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 123a | -1.6453 | 1.16 |
| 119a | -6.9390 | 126a | -0.0298 | 1.28 |
| 120a | -6.5329 | 125a | -0.4523 | 1.86 |
| 120a | -6.5329 | 126a | -0.0298 | 32.77 |
| 120a | -6.5329 | 127a | 0.1580 | 24.65 |
| 120a | -6.5329 | 128a | 0.4845 | 4.28 |
| 120a | -6.5329 | 129a | 0.7367 | 10.63 |
| 121a | -6.3538 | 127a | 0.1580 | 8.08 |
| 121a | -6.3538 | 128a | 0.4845 | 2.29 |
| 121a | -6.3538 | 129a | 0.7367 | 2.55 |
21 singlet∆E (eV): 5.51Osc. strength : 1.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6042 | 122a | -2.2220 | 13.79 |
| 118a | -7.4806 | 123a | -1.6453 | 1.94 |
| 119a | -6.9390 | 124a | -0.7636 | 1.69 |
| 119a | -6.9390 | 128a | 0.4845 | 3.92 |
| 120a | -6.5329 | 124a | -0.7636 | 1.91 |
| 120a | -6.5329 | 126a | -0.0298 | 12.17 |
| 120a | -6.5329 | 127a | 0.1580 | 32.14 |
| 120a | -6.5329 | 128a | 0.4845 | 1.32 |
| 120a | -6.5329 | 129a | 0.7367 | 4.26 |
| 120a | -6.5329 | 131a | 1.0849 | 1.31 |
22 singlet∆E (eV): 5.54Osc. strength : 3.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 9.38 |
| 113a | -8.8354 | 123a | -1.6453 | 1.42 |
| 114a | -8.7247 | 122a | -2.2220 | 17.68 |
| 115a | -8.6042 | 122a | -2.2220 | 50.07 |
| 117a | -7.8606 | 123a | -1.6453 | 1.14 |
| 120a | -6.5329 | 126a | -0.0298 | 2.59 |
| 120a | -6.5329 | 127a | 0.1580 | 2.17 |
| 120a | -6.5329 | 128a | 0.4845 | 1.57 |
| 121a | -6.3538 | 128a | 0.4845 | 3.77 |
23 singlet∆E (eV): 5.59Osc. strength : 6.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 37.82 |
| 113a | -8.8354 | 123a | -1.6453 | 4.74 |
| 114a | -8.7247 | 122a | -2.2220 | 23.26 |
| 115a | -8.6042 | 122a | -2.2220 | 15.33 |
| 116a | -8.1594 | 123a | -1.6453 | 7.59 |
| 118a | -7.4806 | 123a | -1.6453 | 1.06 |
| 121a | -6.3538 | 128a | 0.4845 | 1.6 |
24 singlet∆E (eV): 5.61Osc. strength : 7.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 1.87 |
| 114a | -8.7247 | 122a | -2.2220 | 1.02 |
| 118a | -7.4806 | 124a | -0.7636 | 1.07 |
| 119a | -6.9390 | 126a | -0.0298 | 10.72 |
| 119a | -6.9390 | 127a | 0.1580 | 6.33 |
| 119a | -6.9390 | 128a | 0.4845 | 10.52 |
| 120a | -6.5329 | 128a | 0.4845 | 27.7 |
| 120a | -6.5329 | 129a | 0.7367 | 3.9 |
| 120a | -6.5329 | 130a | 0.9554 | 1.77 |
| 120a | -6.5329 | 133a | 1.4411 | 1.3 |
25 singlet∆E (eV): 5.64Osc. strength : 6.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 21.09 |
| 113a | -8.8354 | 123a | -1.6453 | 1.6 |
| 114a | -8.7247 | 122a | -2.2220 | 12.09 |
| 115a | -8.6042 | 122a | -2.2220 | 2.35 |
| 116a | -8.1594 | 123a | -1.6453 | 34.61 |
| 119a | -6.9390 | 128a | 0.4845 | 1.23 |
| 120a | -6.5329 | 128a | 0.4845 | 4.38 |
| 121a | -6.3538 | 126a | -0.0298 | 2.12 |
| 121a | -6.3538 | 129a | 0.7367 | 10.78 |
| 121a | -6.3538 | 131a | 1.0849 | 1.35 |
26 singlet∆E (eV): 5.64Osc. strength : 2.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 5.29 |
| 114a | -8.7247 | 122a | -2.2220 | 1.51 |
| 116a | -8.1594 | 123a | -1.6453 | 12.1 |
| 118a | -7.4806 | 124a | -0.7636 | 1.09 |
| 119a | -6.9390 | 126a | -0.0298 | 3.63 |
| 119a | -6.9390 | 127a | 0.1580 | 1.09 |
| 119a | -6.9390 | 128a | 0.4845 | 5.08 |
| 120a | -6.5329 | 128a | 0.4845 | 2.64 |
| 121a | -6.3538 | 124a | -0.7636 | 1.11 |
| 121a | -6.3538 | 126a | -0.0298 | 5.03 |
Warning: Σc2i < 50 %
27 singlet∆E (eV): 5.68Osc. strength : 2.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 13.4 |
| 114a | -8.7247 | 122a | -2.2220 | 37.85 |
| 115a | -8.6042 | 122a | -2.2220 | 6.01 |
| 116a | -8.1594 | 123a | -1.6453 | 26.96 |
| 119a | -6.9390 | 126a | -0.0298 | 2.36 |
| 119a | -6.9390 | 127a | 0.1580 | 2.6 |
28 singlet∆E (eV): 5.70Osc. strength : 9.55E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6042 | 122a | -2.2220 | 1.03 |
| 116a | -8.1594 | 123a | -1.6453 | 3.36 |
| 118a | -7.4806 | 124a | -0.7636 | 24.17 |
| 118a | -7.4806 | 127a | 0.1580 | 1.1 |
| 119a | -6.9390 | 124a | -0.7636 | 2.78 |
| 119a | -6.9390 | 127a | 0.1580 | 14.97 |
| 119a | -6.9390 | 129a | 0.7367 | 4.08 |
| 120a | -6.5329 | 126a | -0.0298 | 8.75 |
| 120a | -6.5329 | 128a | 0.4845 | 7.37 |
| 120a | -6.5329 | 129a | 0.7367 | 4.29 |
29 singlet∆E (eV): 5.72Osc. strength : 6.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 114a | -8.7247 | 122a | -2.2220 | 1.76 |
| 116a | -8.1594 | 123a | -1.6453 | 3.75 |
| 118a | -7.4806 | 124a | -0.7636 | 26.46 |
| 118a | -7.4806 | 127a | 0.1580 | 1.76 |
| 119a | -6.9390 | 124a | -0.7636 | 1.97 |
| 119a | -6.9390 | 126a | -0.0298 | 23.34 |
| 119a | -6.9390 | 127a | 0.1580 | 6 |
| 119a | -6.9390 | 130a | 0.9554 | 1.7 |
| 119a | -6.9390 | 133a | 1.4411 | 1.53 |
| 120a | -6.5329 | 127a | 0.1580 | 1.38 |
30 singlet∆E (eV): 5.73Osc. strength : 9.29E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 123a | -1.6453 | 2.99 |
| 118a | -7.4806 | 124a | -0.7636 | 32.42 |
| 118a | -7.4806 | 127a | 0.1580 | 1.39 |
| 119a | -6.9390 | 126a | -0.0298 | 15.91 |
| 119a | -6.9390 | 129a | 0.7367 | 3.49 |
| 120a | -6.5329 | 126a | -0.0298 | 6.06 |
| 120a | -6.5329 | 129a | 0.7367 | 6.75 |
| 120a | -6.5329 | 131a | 1.0849 | 4.73 |
| 121a | -6.3538 | 126a | -0.0298 | 2.29 |
| 121a | -6.3538 | 128a | 0.4845 | 10.87 |
31 singlet∆E (eV): 5.81Osc. strength : 7.10E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.5329 | 127a | 0.1580 | 2.6 |
| 120a | -6.5329 | 128a | 0.4845 | 1.31 |
| 120a | -6.5329 | 129a | 0.7367 | 2.34 |
| 120a | -6.5329 | 131a | 1.0849 | 1.56 |
| 121a | -6.3538 | 127a | 0.1580 | 3.28 |
| 121a | -6.3538 | 128a | 0.4845 | 1.49 |
| 121a | -6.3538 | 129a | 0.7367 | 1.56 |
| 121a | -6.3538 | 131a | 1.0849 | 76.09 |
32 singlet∆E (eV): 5.92Osc. strength : 4.22E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 123a | -1.6453 | 1.35 |
| 119a | -6.9390 | 126a | -0.0298 | 22.58 |
| 119a | -6.9390 | 127a | 0.1580 | 24.54 |
| 119a | -6.9390 | 128a | 0.4845 | 10.75 |
| 120a | -6.5329 | 126a | -0.0298 | 2.44 |
| 120a | -6.5329 | 127a | 0.1580 | 1.31 |
| 120a | -6.5329 | 129a | 0.7367 | 21.68 |
| 121a | -6.3538 | 130a | 0.9554 | 2.29 |
| 121a | -6.3538 | 132a | 1.3440 | 1.2 |
| 121a | -6.3538 | 133a | 1.4411 | 1.77 |
33 singlet∆E (eV): 6.00Osc. strength : 2.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 2.26 |
| 115a | -8.6042 | 123a | -1.6453 | 1.46 |
| 119a | -6.9390 | 126a | -0.0298 | 2.57 |
| 119a | -6.9390 | 127a | 0.1580 | 2.39 |
| 119a | -6.9390 | 128a | 0.4845 | 5.15 |
| 119a | -6.9390 | 131a | 1.0849 | 9.38 |
| 120a | -6.5329 | 127a | 0.1580 | 15.06 |
| 120a | -6.5329 | 128a | 0.4845 | 10.78 |
| 120a | -6.5329 | 129a | 0.7367 | 19.05 |
| 120a | -6.5329 | 131a | 1.0849 | 11.46 |
34 singlet∆E (eV): 6.06Osc. strength : 1.52E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 2.11 |
| 113a | -8.8354 | 122a | -2.2220 | 8.43 |
| 113a | -8.8354 | 123a | -1.6453 | 57.46 |
| 114a | -8.7247 | 123a | -1.6453 | 17.83 |
| 117a | -7.8606 | 124a | -0.7636 | 5.81 |
| 119a | -6.9390 | 129a | 0.7367 | 1.13 |
35 singlet∆E (eV): 6.07Osc. strength : 1.36E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 123a | -1.6453 | 1.14 |
| 113a | -8.8354 | 123a | -1.6453 | 1.4 |
| 114a | -8.7247 | 123a | -1.6453 | 1.29 |
| 115a | -8.6042 | 123a | -1.6453 | 79.95 |
| 117a | -7.8606 | 124a | -0.7636 | 8.7 |
36 singlet∆E (eV): 6.08Osc. strength : 6.03E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 5.89 |
| 113a | -8.8354 | 123a | -1.6453 | 3.74 |
| 114a | -8.7247 | 123a | -1.6453 | 4.03 |
| 115a | -8.6042 | 123a | -1.6453 | 7.89 |
| 116a | -8.1594 | 124a | -0.7636 | 1.13 |
| 117a | -7.8606 | 124a | -0.7636 | 65.77 |
| 119a | -6.9390 | 126a | -0.0298 | 1.07 |
| 119a | -6.9390 | 127a | 0.1580 | 1.3 |
| 119a | -6.9390 | 129a | 0.7367 | 1.09 |
37 singlet∆E (eV): 6.10Osc. strength : 9.10E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 46.42 |
| 117a | -7.8606 | 124a | -0.7636 | 5.11 |
| 117a | -7.8606 | 125a | -0.4523 | 1.68 |
| 118a | -7.4806 | 125a | -0.4523 | 1.71 |
| 119a | -6.9390 | 127a | 0.1580 | 3.47 |
| 119a | -6.9390 | 128a | 0.4845 | 2.63 |
| 119a | -6.9390 | 129a | 0.7367 | 1.4 |
| 120a | -6.5329 | 131a | 1.0849 | 9.89 |
| 121a | -6.3538 | 128a | 0.4845 | 1.04 |
| 121a | -6.3538 | 130a | 0.9554 | 10.35 |
38 singlet∆E (eV): 6.14Osc. strength : 3.78E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 26.38 |
| 114a | -8.7247 | 123a | -1.6453 | 1.5 |
| 117a | -7.8606 | 124a | -0.7636 | 6.61 |
| 119a | -6.9390 | 127a | 0.1580 | 6.97 |
| 119a | -6.9390 | 128a | 0.4845 | 1.07 |
| 119a | -6.9390 | 129a | 0.7367 | 6.57 |
| 119a | -6.9390 | 131a | 1.0849 | 1.96 |
| 120a | -6.5329 | 131a | 1.0849 | 6.25 |
| 121a | -6.3538 | 126a | -0.0298 | 1.9 |
| 121a | -6.3538 | 128a | 0.4845 | 3.32 |
39 singlet∆E (eV): 6.20Osc. strength : 8.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 123a | -1.6453 | 1.05 |
| 112a | -9.2396 | 122a | -2.2220 | 3.53 |
| 113a | -8.8354 | 123a | -1.6453 | 1.1 |
| 114a | -8.7247 | 123a | -1.6453 | 4.19 |
| 118a | -7.4806 | 125a | -0.4523 | 85.56 |
40 singlet∆E (eV): 6.21Osc. strength : 5.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 1.7 |
| 114a | -8.7247 | 123a | -1.6453 | 1.28 |
| 117a | -7.8606 | 125a | -0.4523 | 1.05 |
| 118a | -7.4806 | 125a | -0.4523 | 1.62 |
| 119a | -6.9390 | 126a | -0.0298 | 1.07 |
| 119a | -6.9390 | 127a | 0.1580 | 2.3 |
| 119a | -6.9390 | 128a | 0.4845 | 15.92 |
| 119a | -6.9390 | 129a | 0.7367 | 3.02 |
| 119a | -6.9390 | 131a | 1.0849 | 2.31 |
| 120a | -6.5329 | 126a | -0.0298 | 4.33 |
Warning: Σc2i < 50 %
TRIPLET
1 triplet∆E (eV): 3.02Osc. strength : 1.66E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 1.15 |
| 120a | -6.5329 | 122a | -2.2220 | 2.17 |
| 121a | -6.3538 | 122a | -2.2220 | 91.36 |
| 121a | -6.3538 | 125a | -0.4523 | 1.55 |
2 triplet∆E (eV): 3.18Osc. strength : 1.14E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 2.38 |
| 118a | -7.4806 | 123a | -1.6453 | 1.37 |
| 120a | -6.5329 | 122a | -2.2220 | 87.95 |
| 120a | -6.5329 | 125a | -0.4523 | 1.11 |
| 121a | -6.3538 | 122a | -2.2220 | 2.79 |
3 triplet∆E (eV): 3.56Osc. strength : 3.45E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 79.18 |
| 118a | -7.4806 | 123a | -1.6453 | 4.89 |
| 119a | -6.9390 | 122a | -2.2220 | 3.18 |
| 120a | -6.5329 | 122a | -2.2220 | 4.5 |
4 triplet∆E (eV): 3.65Osc. strength : 3.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.4806 | 122a | -2.2220 | 3.07 |
| 119a | -6.9390 | 122a | -2.2220 | 89.39 |
| 119a | -6.9390 | 125a | -0.4523 | 2.45 |
| 121a | -6.3538 | 124a | -0.7636 | 1.3 |
5 triplet∆E (eV): 3.72Osc. strength : 6.87E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 3.67 |
| 118a | -7.4806 | 123a | -1.6453 | 8.47 |
| 119a | -6.9390 | 122a | -2.2220 | 2.41 |
| 120a | -6.5329 | 123a | -1.6453 | 3.53 |
| 121a | -6.3538 | 122a | -2.2220 | 1.12 |
| 121a | -6.3538 | 123a | -1.6453 | 67.61 |
| 121a | -6.3538 | 124a | -0.7636 | 5.07 |
| 121a | -6.3538 | 125a | -0.4523 | 1.12 |
6 triplet∆E (eV): 3.79Osc. strength : 6.18E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2457 | 123a | -1.6453 | 1.73 |
| 116a | -8.1594 | 122a | -2.2220 | 1.28 |
| 116a | -8.1594 | 123a | -1.6453 | 1.28 |
| 118a | -7.4806 | 122a | -2.2220 | 6.01 |
| 118a | -7.4806 | 123a | -1.6453 | 50.41 |
| 120a | -6.5329 | 122a | -2.2220 | 1.04 |
| 120a | -6.5329 | 123a | -1.6453 | 14.37 |
| 120a | -6.5329 | 124a | -0.7636 | 1.91 |
| 121a | -6.3538 | 123a | -1.6453 | 8.14 |
| 121a | -6.3538 | 124a | -0.7636 | 5.89 |
7 triplet∆E (eV): 3.89Osc. strength : 1.19E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 1.93 |
| 118a | -7.4806 | 123a | -1.6453 | 6.75 |
| 119a | -6.9390 | 122a | -2.2220 | 1.04 |
| 120a | -6.5329 | 123a | -1.6453 | 2.21 |
| 120a | -6.5329 | 124a | -0.7636 | 10.58 |
| 120a | -6.5329 | 127a | 0.1580 | 1.2 |
| 121a | -6.3538 | 123a | -1.6453 | 6.8 |
| 121a | -6.3538 | 124a | -0.7636 | 56.73 |
| 121a | -6.3538 | 127a | 0.1580 | 3.34 |
8 triplet∆E (eV): 3.96Osc. strength : 1.27E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 1.21 |
| 118a | -7.4806 | 122a | -2.2220 | 2.61 |
| 118a | -7.4806 | 123a | -1.6453 | 12.13 |
| 120a | -6.5329 | 123a | -1.6453 | 67.06 |
| 121a | -6.3538 | 123a | -1.6453 | 4.24 |
| 121a | -6.3538 | 124a | -0.7636 | 7.06 |
9 triplet∆E (eV): 4.07Osc. strength : 3.42E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 3.68 |
| 119a | -6.9390 | 124a | -0.7636 | 3.05 |
| 120a | -6.5329 | 124a | -0.7636 | 43.5 |
| 120a | -6.5329 | 125a | -0.4523 | 5.63 |
| 120a | -6.5329 | 126a | -0.0298 | 1.15 |
| 120a | -6.5329 | 127a | 0.1580 | 1.55 |
| 121a | -6.3538 | 123a | -1.6453 | 1.15 |
| 121a | -6.3538 | 124a | -0.7636 | 7.69 |
| 121a | -6.3538 | 125a | -0.4523 | 21.81 |
| 121a | -6.3538 | 126a | -0.0298 | 1.17 |
10 triplet∆E (eV): 4.11Osc. strength : 1.92E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.5329 | 123a | -1.6453 | 1.6 |
| 120a | -6.5329 | 124a | -0.7636 | 25.88 |
| 120a | -6.5329 | 127a | 0.1580 | 2.01 |
| 121a | -6.3538 | 123a | -1.6453 | 1.99 |
| 121a | -6.3538 | 124a | -0.7636 | 2.22 |
| 121a | -6.3538 | 125a | -0.4523 | 55.04 |
| 121a | -6.3538 | 126a | -0.0298 | 2.99 |
11 triplet∆E (eV): 4.20Osc. strength : 6.00E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 1.99 |
| 115a | -8.6042 | 122a | -2.2220 | 3.32 |
| 115a | -8.6042 | 123a | -1.6453 | 1.05 |
| 117a | -7.8606 | 122a | -2.2220 | 46.99 |
| 117a | -7.8606 | 123a | -1.6453 | 4.78 |
| 117a | -7.8606 | 126a | -0.0298 | 1.68 |
| 119a | -6.9390 | 123a | -1.6453 | 2.82 |
| 119a | -6.9390 | 124a | -0.7636 | 8.06 |
| 119a | -6.9390 | 125a | -0.4523 | 1.04 |
| 120a | -6.5329 | 123a | -1.6453 | 7.14 |
12 triplet∆E (eV): 4.24Osc. strength : 4.56E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 6.06 |
| 119a | -6.9390 | 123a | -1.6453 | 9.11 |
| 119a | -6.9390 | 124a | -0.7636 | 49.41 |
| 119a | -6.9390 | 125a | -0.4523 | 4.31 |
| 119a | -6.9390 | 127a | 0.1580 | 1.44 |
| 119a | -6.9390 | 128a | 0.4845 | 2.2 |
| 120a | -6.5329 | 125a | -0.4523 | 13.12 |
| 121a | -6.3538 | 124a | -0.7636 | 2.03 |
| 121a | -6.3538 | 125a | -0.4523 | 3.82 |
13 triplet∆E (eV): 4.37Osc. strength : 6.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 123a | -1.6453 | 28.98 |
| 119a | -6.9390 | 124a | -0.7636 | 1.81 |
| 120a | -6.5329 | 124a | -0.7636 | 5.03 |
| 120a | -6.5329 | 125a | -0.4523 | 49.66 |
| 120a | -6.5329 | 126a | -0.0298 | 3.3 |
| 121a | -6.3538 | 124a | -0.7636 | 1.12 |
| 121a | -6.3538 | 125a | -0.4523 | 1.49 |
14 triplet∆E (eV): 4.41Osc. strength : 1.11E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 123a | -1.6453 | 56.9 |
| 119a | -6.9390 | 124a | -0.7636 | 21.6 |
| 119a | -6.9390 | 127a | 0.1580 | 1.1 |
| 120a | -6.5329 | 125a | -0.4523 | 11.64 |
15 triplet∆E (eV): 4.54Osc. strength : 4.60E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 12.37 |
| 111a | -9.6785 | 123a | -1.6453 | 2.33 |
| 114a | -8.7247 | 122a | -2.2220 | 2.14 |
| 115a | -8.6042 | 122a | -2.2220 | 2.49 |
| 116a | -8.1594 | 122a | -2.2220 | 60.43 |
| 116a | -8.1594 | 123a | -1.6453 | 2.96 |
| 118a | -7.4806 | 123a | -1.6453 | 4.78 |
| 120a | -6.5329 | 123a | -1.6453 | 1.26 |
| 120a | -6.5329 | 125a | -0.4523 | 1.91 |
| 120a | -6.5329 | 126a | -0.0298 | 1.06 |
16 triplet∆E (eV): 4.75Osc. strength : 4.33E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9390 | 122a | -2.2220 | 2.21 |
| 119a | -6.9390 | 124a | -0.7636 | 5.23 |
| 119a | -6.9390 | 125a | -0.4523 | 78.21 |
| 119a | -6.9390 | 126a | -0.0298 | 4.13 |
| 119a | -6.9390 | 131a | 1.0849 | 1.27 |
| 120a | -6.5329 | 125a | -0.4523 | 1.15 |
| 120a | -6.5329 | 131a | 1.0849 | 1.13 |
17 triplet∆E (eV): 4.84Osc. strength : 1.19E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 109a | -10.2793 | 122a | -2.2220 | 1.35 |
| 110a | -10.2457 | 122a | -2.2220 | 2.64 |
| 110a | -10.2457 | 123a | -1.6453 | 1.24 |
| 111a | -9.6785 | 122a | -2.2220 | 2.37 |
| 112a | -9.2396 | 122a | -2.2220 | 2.01 |
| 114a | -8.7247 | 122a | -2.2220 | 1.92 |
| 115a | -8.6042 | 122a | -2.2220 | 31.11 |
| 115a | -8.6042 | 123a | -1.6453 | 3.25 |
| 115a | -8.6042 | 126a | -0.0298 | 1.1 |
| 118a | -7.4806 | 124a | -0.7636 | 2.21 |
Warning: Σc2i < 50 %
18 triplet∆E (eV): 4.89Osc. strength : 5.82E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6042 | 122a | -2.2220 | 12.84 |
| 115a | -8.6042 | 123a | -1.6453 | 1.33 |
| 117a | -7.8606 | 122a | -2.2220 | 3.49 |
| 118a | -7.4806 | 126a | -0.0298 | 3.79 |
| 119a | -6.9390 | 129a | 0.7367 | 3.72 |
| 120a | -6.5329 | 129a | 0.7367 | 2.19 |
| 120a | -6.5329 | 131a | 1.0849 | 1.59 |
| 121a | -6.3538 | 125a | -0.4523 | 2.56 |
| 121a | -6.3538 | 126a | -0.0298 | 25.78 |
| 121a | -6.3538 | 127a | 0.1580 | 1.91 |
19 triplet∆E (eV): 4.98Osc. strength : 2.50E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8606 | 122a | -2.2220 | 2.02 |
| 120a | -6.5329 | 124a | -0.7636 | 1.05 |
| 121a | -6.3538 | 124a | -0.7636 | 2.03 |
| 121a | -6.3538 | 126a | -0.0298 | 9.77 |
| 121a | -6.3538 | 127a | 0.1580 | 32.54 |
| 121a | -6.3538 | 128a | 0.4845 | 38.97 |
| 121a | -6.3538 | 129a | 0.7367 | 1.38 |
| 121a | -6.3538 | 131a | 1.0849 | 1.29 |
20 triplet∆E (eV): 5.05Osc. strength : 2.73E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 7.26 |
| 112a | -9.2396 | 123a | -1.6453 | 1.44 |
| 112a | -9.2396 | 126a | -0.0298 | 1.02 |
| 114a | -8.7247 | 122a | -2.2220 | 7.72 |
| 115a | -8.6042 | 122a | -2.2220 | 2.76 |
| 117a | -7.8606 | 122a | -2.2220 | 22.16 |
| 117a | -7.8606 | 123a | -1.6453 | 25.99 |
| 117a | -7.8606 | 126a | -0.0298 | 1.27 |
| 118a | -7.4806 | 126a | -0.0298 | 2.19 |
| 119a | -6.9390 | 127a | 0.1580 | 1.1 |
21 triplet∆E (eV): 5.08Osc. strength : 1.31E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6042 | 122a | -2.2220 | 1.57 |
| 116a | -8.1594 | 122a | -2.2220 | 2.75 |
| 117a | -7.8606 | 123a | -1.6453 | 1.05 |
| 119a | -6.9390 | 127a | 0.1580 | 2.73 |
| 119a | -6.9390 | 129a | 0.7367 | 9.23 |
| 120a | -6.5329 | 126a | -0.0298 | 8.58 |
| 120a | -6.5329 | 127a | 0.1580 | 2.89 |
| 120a | -6.5329 | 129a | 0.7367 | 20.14 |
| 120a | -6.5329 | 131a | 1.0849 | 8.8 |
| 121a | -6.3538 | 126a | -0.0298 | 8.18 |
22 triplet∆E (eV): 5.16Osc. strength : 3.22E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 4.07 |
| 111a | -9.6785 | 123a | -1.6453 | 2.6 |
| 112a | -9.2396 | 122a | -2.2220 | 1.24 |
| 115a | -8.6042 | 123a | -1.6453 | 1.04 |
| 116a | -8.1594 | 122a | -2.2220 | 6 |
| 116a | -8.1594 | 123a | -1.6453 | 7.04 |
| 119a | -6.9390 | 126a | -0.0298 | 1.51 |
| 119a | -6.9390 | 128a | 0.4845 | 1.62 |
| 119a | -6.9390 | 129a | 0.7367 | 1.01 |
| 120a | -6.5329 | 125a | -0.4523 | 3.88 |
Warning: Σc2i < 50 %
23 triplet∆E (eV): 5.18Osc. strength : 6.62E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 4.65 |
| 111a | -9.6785 | 123a | -1.6453 | 2.78 |
| 114a | -8.7247 | 122a | -2.2220 | 4.12 |
| 115a | -8.6042 | 122a | -2.2220 | 3.15 |
| 116a | -8.1594 | 122a | -2.2220 | 11.49 |
| 116a | -8.1594 | 123a | -1.6453 | 7.17 |
| 117a | -7.8606 | 123a | -1.6453 | 3.05 |
| 119a | -6.9390 | 125a | -0.4523 | 1.36 |
| 119a | -6.9390 | 126a | -0.0298 | 2.75 |
| 119a | -6.9390 | 127a | 0.1580 | 6.58 |
Warning: Σc2i < 50 %
24 triplet∆E (eV): 5.22Osc. strength : 7.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 3.52 |
| 111a | -9.6785 | 123a | -1.6453 | 2.44 |
| 114a | -8.7247 | 122a | -2.2220 | 1.5 |
| 115a | -8.6042 | 122a | -2.2220 | 2.99 |
| 116a | -8.1594 | 122a | -2.2220 | 9.04 |
| 116a | -8.1594 | 123a | -1.6453 | 9.8 |
| 119a | -6.9390 | 127a | 0.1580 | 3.8 |
| 119a | -6.9390 | 129a | 0.7367 | 9.39 |
| 119a | -6.9390 | 131a | 1.0849 | 1.66 |
| 120a | -6.5329 | 127a | 0.1580 | 24.85 |
25 triplet∆E (eV): 5.30Osc. strength : 6.47E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1594 | 123a | -1.6453 | 3.73 |
| 119a | -6.9390 | 126a | -0.0298 | 1.67 |
| 120a | -6.5329 | 126a | -0.0298 | 15.09 |
| 120a | -6.5329 | 128a | 0.4845 | 4.93 |
| 120a | -6.5329 | 130a | 0.9554 | 1.16 |
| 120a | -6.5329 | 131a | 1.0849 | 2.05 |
| 120a | -6.5329 | 133a | 1.4411 | 1.54 |
| 121a | -6.3538 | 125a | -0.4523 | 1.58 |
| 121a | -6.3538 | 126a | -0.0298 | 10.35 |
| 121a | -6.3538 | 127a | 0.1580 | 6.43 |
Warning: Σc2i < 50 %
26 triplet∆E (eV): 5.39Osc. strength : 2.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 1.79 |
| 111a | -9.6785 | 123a | -1.6453 | 1.44 |
| 112a | -9.2396 | 122a | -2.2220 | 1.21 |
| 114a | -8.7247 | 122a | -2.2220 | 3.46 |
| 115a | -8.6042 | 122a | -2.2220 | 13.15 |
| 116a | -8.1594 | 123a | -1.6453 | 9.86 |
| 117a | -7.8606 | 123a | -1.6453 | 27.67 |
| 118a | -7.4806 | 124a | -0.7636 | 13.78 |
| 118a | -7.4806 | 127a | 0.1580 | 2.57 |
| 119a | -6.9390 | 127a | 0.1580 | 2.02 |
27 triplet∆E (eV): 5.41Osc. strength : 2.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 1.36 |
| 115a | -8.6042 | 122a | -2.2220 | 2.52 |
| 116a | -8.1594 | 123a | -1.6453 | 4.76 |
| 117a | -7.8606 | 123a | -1.6453 | 8.81 |
| 118a | -7.4806 | 124a | -0.7636 | 2.47 |
| 118a | -7.4806 | 126a | -0.0298 | 1.47 |
| 119a | -6.9390 | 127a | 0.1580 | 6.84 |
| 119a | -6.9390 | 128a | 0.4845 | 1.28 |
| 119a | -6.9390 | 129a | 0.7367 | 1.95 |
| 120a | -6.5329 | 124a | -0.7636 | 1.01 |
Warning: Σc2i < 50 %
28 triplet∆E (eV): 5.42Osc. strength : 9.55E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 114a | -8.7247 | 122a | -2.2220 | 3.61 |
| 115a | -8.6042 | 124a | -0.7636 | 1.04 |
| 115a | -8.6042 | 127a | 0.1580 | 1.52 |
| 117a | -7.8606 | 123a | -1.6453 | 1.81 |
| 118a | -7.4806 | 124a | -0.7636 | 24.57 |
| 118a | -7.4806 | 127a | 0.1580 | 6.06 |
| 119a | -6.9390 | 128a | 0.4845 | 1.07 |
| 120a | -6.5329 | 126a | -0.0298 | 1.29 |
| 120a | -6.5329 | 127a | 0.1580 | 1.81 |
| 120a | -6.5329 | 128a | 0.4845 | 11.75 |
29 triplet∆E (eV): 5.44Osc. strength : 6.12E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 5.32 |
| 111a | -9.6785 | 123a | -1.6453 | 2.13 |
| 114a | -8.7247 | 122a | -2.2220 | 45.93 |
| 115a | -8.6042 | 122a | -2.2220 | 1.06 |
| 116a | -8.1594 | 122a | -2.2220 | 1.13 |
| 116a | -8.1594 | 123a | -1.6453 | 19.67 |
| 117a | -7.8606 | 123a | -1.6453 | 6.62 |
| 120a | -6.5329 | 128a | 0.4845 | 1.85 |
| 120a | -6.5329 | 129a | 0.7367 | 2.57 |
| 121a | -6.3538 | 128a | 0.4845 | 2.37 |
30 triplet∆E (eV): 5.49Osc. strength : 9.29E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 2.12 |
| 112a | -9.2396 | 122a | -2.2220 | 1.4 |
| 116a | -8.1594 | 123a | -1.6453 | 3.14 |
| 116a | -8.1594 | 124a | -0.7636 | 1.27 |
| 118a | -7.4806 | 124a | -0.7636 | 18.49 |
| 118a | -7.4806 | 125a | -0.4523 | 1.28 |
| 118a | -7.4806 | 126a | -0.0298 | 2.52 |
| 118a | -7.4806 | 127a | 0.1580 | 5.09 |
| 119a | -6.9390 | 125a | -0.4523 | 1.25 |
| 119a | -6.9390 | 126a | -0.0298 | 3.87 |
Warning: Σc2i < 50 %
31 triplet∆E (eV): 5.52Osc. strength : 7.10E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 23.4 |
| 113a | -8.8354 | 123a | -1.6453 | 4.5 |
| 114a | -8.7247 | 123a | -1.6453 | 1.27 |
| 116a | -8.1594 | 123a | -1.6453 | 1.33 |
| 119a | -6.9390 | 126a | -0.0298 | 15.87 |
| 119a | -6.9390 | 127a | 0.1580 | 2.56 |
| 119a | -6.9390 | 128a | 0.4845 | 15.66 |
| 120a | -6.5329 | 128a | 0.4845 | 9.91 |
| 120a | -6.5329 | 129a | 0.7367 | 1.56 |
| 120a | -6.5329 | 130a | 0.9554 | 1.19 |
32 triplet∆E (eV): 5.53Osc. strength : 4.22E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 43.15 |
| 113a | -8.8354 | 123a | -1.6453 | 5.2 |
| 114a | -8.7247 | 122a | -2.2220 | 4.17 |
| 114a | -8.7247 | 123a | -1.6453 | 2 |
| 115a | -8.6042 | 122a | -2.2220 | 1.12 |
| 118a | -7.4806 | 126a | -0.0298 | 2.7 |
| 119a | -6.9390 | 126a | -0.0298 | 7.96 |
| 119a | -6.9390 | 127a | 0.1580 | 1.58 |
| 119a | -6.9390 | 128a | 0.4845 | 6.05 |
| 120a | -6.5329 | 128a | 0.4845 | 3.36 |
33 triplet∆E (eV): 5.57Osc. strength : 2.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 123a | -1.6453 | 1.38 |
| 112a | -9.2396 | 122a | -2.2220 | 3.51 |
| 112a | -9.2396 | 123a | -1.6453 | 1.58 |
| 115a | -8.6042 | 122a | -2.2220 | 4.82 |
| 115a | -8.6042 | 123a | -1.6453 | 7.69 |
| 117a | -7.8606 | 123a | -1.6453 | 2.37 |
| 118a | -7.4806 | 124a | -0.7636 | 2.81 |
| 118a | -7.4806 | 125a | -0.4523 | 1.69 |
| 118a | -7.4806 | 126a | -0.0298 | 4.54 |
| 119a | -6.9390 | 126a | -0.0298 | 1.84 |
Warning: Σc2i < 50 %
34 triplet∆E (eV): 5.60Osc. strength : 1.52E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2457 | 122a | -2.2220 | 1.17 |
| 111a | -9.6785 | 122a | -2.2220 | 11.1 |
| 111a | -9.6785 | 123a | -1.6453 | 3.43 |
| 112a | -9.2396 | 122a | -2.2220 | 14.64 |
| 112a | -9.2396 | 123a | -1.6453 | 3.51 |
| 113a | -8.8354 | 122a | -2.2220 | 9.59 |
| 113a | -8.8354 | 123a | -1.6453 | 1.13 |
| 114a | -8.7247 | 122a | -2.2220 | 1.86 |
| 115a | -8.6042 | 122a | -2.2220 | 3.34 |
| 115a | -8.6042 | 123a | -1.6453 | 11.41 |
35 triplet∆E (eV): 5.63Osc. strength : 1.36E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 124a | -0.7636 | 1.49 |
| 115a | -8.6042 | 123a | -1.6453 | 1.08 |
| 118a | -7.4806 | 124a | -0.7636 | 1.06 |
| 119a | -6.9390 | 126a | -0.0298 | 2.92 |
| 119a | -6.9390 | 127a | 0.1580 | 5.29 |
| 119a | -6.9390 | 128a | 0.4845 | 2.65 |
| 119a | -6.9390 | 129a | 0.7367 | 1.64 |
| 120a | -6.5329 | 127a | 0.1580 | 4.06 |
| 121a | -6.3538 | 127a | 0.1580 | 18.86 |
| 121a | -6.3538 | 128a | 0.4845 | 4.56 |
Warning: Σc2i < 50 %
36 triplet∆E (eV): 5.69Osc. strength : 6.03E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 5.8 |
| 112a | -9.2396 | 122a | -2.2220 | 2.77 |
| 113a | -8.8354 | 122a | -2.2220 | 3.74 |
| 114a | -8.7247 | 122a | -2.2220 | 9.85 |
| 115a | -8.6042 | 123a | -1.6453 | 1.31 |
| 116a | -8.1594 | 123a | -1.6453 | 1.07 |
| 117a | -7.8606 | 123a | -1.6453 | 2.96 |
| 119a | -6.9390 | 127a | 0.1580 | 1.81 |
| 120a | -6.5329 | 126a | -0.0298 | 3.07 |
| 120a | -6.5329 | 127a | 0.1580 | 2.17 |
Warning: Σc2i < 50 %
37 triplet∆E (eV): 5.76Osc. strength : 9.10E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6785 | 122a | -2.2220 | 11.95 |
| 112a | -9.2396 | 122a | -2.2220 | 13.58 |
| 113a | -8.8354 | 122a | -2.2220 | 2.2 |
| 113a | -8.8354 | 124a | -0.7636 | 1.88 |
| 114a | -8.7247 | 122a | -2.2220 | 3.96 |
| 115a | -8.6042 | 123a | -1.6453 | 8.95 |
| 116a | -8.1594 | 123a | -1.6453 | 5.81 |
| 117a | -7.8606 | 123a | -1.6453 | 3.47 |
| 118a | -7.4806 | 126a | -0.0298 | 1.82 |
| 119a | -6.9390 | 127a | 0.1580 | 5.67 |
38 triplet∆E (eV): 5.79Osc. strength : 3.78E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 2.43 |
| 113a | -8.8354 | 124a | -0.7636 | 4.56 |
| 113a | -8.8354 | 127a | 0.1580 | 2.91 |
| 115a | -8.6042 | 123a | -1.6453 | 1.51 |
| 119a | -6.9390 | 124a | -0.7636 | 1.85 |
| 119a | -6.9390 | 126a | -0.0298 | 1.94 |
| 119a | -6.9390 | 127a | 0.1580 | 10.14 |
| 119a | -6.9390 | 128a | 0.4845 | 20.11 |
| 119a | -6.9390 | 129a | 0.7367 | 2.88 |
| 119a | -6.9390 | 130a | 0.9554 | 1.26 |
Warning: Σc2i < 50 %
39 triplet∆E (eV): 5.86Osc. strength : 8.05E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2396 | 122a | -2.2220 | 1.1 |
| 113a | -8.8354 | 123a | -1.6453 | 2.12 |
| 119a | -6.9390 | 126a | -0.0298 | 27.89 |
| 119a | -6.9390 | 128a | 0.4845 | 29.67 |
| 119a | -6.9390 | 130a | 0.9554 | 3.77 |
| 119a | -6.9390 | 131a | 1.0849 | 2.26 |
| 119a | -6.9390 | 133a | 1.4411 | 2.69 |
| 120a | -6.5329 | 126a | -0.0298 | 2.38 |
| 120a | -6.5329 | 127a | 0.1580 | 3.08 |
| 120a | -6.5329 | 128a | 0.4845 | 1.86 |
40 triplet∆E (eV): 5.90Osc. strength : 5.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8354 | 122a | -2.2220 | 2.36 |
| 113a | -8.8354 | 123a | -1.6453 | 4.84 |
| 113a | -8.8354 | 124a | -0.7636 | 6.85 |
| 113a | -8.8354 | 127a | 0.1580 | 5.53 |
| 114a | -8.7247 | 124a | -0.7636 | 1.9 |
| 115a | -8.6042 | 123a | -1.6453 | 1.1 |
| 118a | -7.4806 | 124a | -0.7636 | 1.49 |
| 119a | -6.9390 | 126a | -0.0298 | 3.64 |
| 119a | -6.9390 | 127a | 0.1580 | 8.63 |
| 119a | -6.9390 | 129a | 0.7367 | 11.77 |
Warning: Σc2i < 50 %
Final results
| Total Energy | -20559.95404134 | Eh |
| Final Single Point Energy | -20560.00128003 | |
| CPCM Dielectric | -0.04073778 | Eh |
| Nuclear Repulsion | 4115.8023169 | Eh |
Report data
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