GENERAL INFO
| Title: | /Emission_properties SOC_Root_44_Geometry |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328085 |
| 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 | 2.466521 |
| Re1 | N14 | 2.228253 |
| Re1 | N8 | 2.145011 |
| Re1 | C15 | 1.919662 |
| Re1 | C7 | 1.918123 |
| Re1 | C18 | 1.910915 |
| Br2 | C16 | 1.859995 |
| O4 | C7 | 1.158168 |
| O5 | C18 | 1.159175 |
| O6 | C15 | 1.160998 |
| N8 | N9 | 1.354688 |
| N8 | C13 | 1.328428 |
| N9 | C11 | 1.374503 |
| N9 | C17 | 1.372695 |
| C10 | C13 | 1.414338 |
| C10 | C11 | 1.376259 |
| C10 | H21 | 1.087690 |
| C11 | H22 | 1.086706 |
| C12 | C17 | 1.406960 |
| C12 | C20 | 1.391266 |
| C12 | H23 | 1.089979 |
| C13 | H24 | 1.089176 |
| N14 | C17 | 1.372491 |
| N14 | C16 | 1.351386 |
| C16 | C19 | 1.399315 |
| C19 | C20 | 1.402612 |
| C19 | H25 | 1.090891 |
| C20 | H26 | 1.090488 |
Solvation input
| CPCM Dielectric | -0.04088665Eh |
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 | -20559.94692370 | Eh |
| Nuclear Repulsion | 4102.17578057 | Eh |
| Electronic Energy | -24662.12270427 | Eh |
| One Electron Energy | -36441.63063604 | Eh |
| Two Electron Energy | 11779.50793177 | Eh |
| Potential Energy | -43408.19401545 | Eh |
| Kinetic Energy | 22848.24709175 | Eh |
| Virial Ratio | 1.89984789 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.37619 | 17.99697 | -4.37922 |
| y | 39.02377 | -34.81957 | 4.20419 |
| z | -2.33483 | 3.46540 | 1.13057 |
| μ [Debye] | 15.69568 |
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 | -755.574838 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -755.462809 | 3.05 | 24588 | 406.714 | 7.89E-03 | -2.91E-02 | -3.14E-01 | -7.87E-02 | 3.25E-01 |
| 2 | singlet | -755.455610 | 3.24 | 26168 | 382.156 | 9.06E-02 | 8.50E-01 | -6.40E-01 | 9.14E-02 | 1.06 |
| 3 | singlet | -755.443502 | 3.57 | 28825 | 346.926 | 8.54E-05 | 4.42E-03 | 2.99E-02 | -7.74E-03 | 3.13E-02 |
| 4 | singlet | -755.434327 | 3.82 | 30839 | 324.273 | 2.20E-02 | 3.24E-01 | -3.39E-01 | 1.22E-01 | 4.85E-01 |
| 5 | singlet | -755.431206 | 3.91 | 31523 | 317.227 | 6.54E-03 | -1.92E-01 | 1.40E-01 | -1.08E-01 | 2.61E-01 |
| 6 | singlet | -755.423785 | 4.11 | 33152 | 301.642 | 4.19E-03 | 4.49E-02 | 9.39E-04 | 1.99E-01 | 2.04E-01 |
| 7 | singlet | -755.421386 | 4.18 | 33679 | 296.927 | 9.47E-03 | 1.87E-02 | -2.22E-01 | -2.07E-01 | 3.04E-01 |
| 8 | singlet | -755.416963 | 4.30 | 34649 | 288.608 | 3.16E-01 | 1.07 | 1.35 | 1.58E-02 | 1.73 |
| 9 | singlet | -755.414139 | 4.37 | 35269 | 283.535 | 5.95E-03 | 1.04E-01 | 2.04E-01 | -5.39E-02 | 2.35E-01 |
| 10 | singlet | -755.411068 | 4.46 | 35943 | 278.219 | 6.60E-03 | -1.28E-01 | 5.73E-02 | 2.01E-01 | 2.45E-01 |
| 11 | singlet | -755.404075 | 4.65 | 37478 | 266.826 | 3.89E-02 | 1.87E-01 | -5.53E-01 | -1.61E-02 | 5.85E-01 |
| 12 | singlet | -755.401329 | 4.72 | 38081 | 262.602 | 2.87E-02 | -5.37E-02 | 3.02E-01 | 3.93E-01 | 4.98E-01 |
| 13 | singlet | -755.398370 | 4.80 | 38730 | 258.199 | 4.49E-02 | 4.12E-01 | 4.52E-01 | -8.64E-02 | 6.18E-01 |
| 14 | singlet | -755.395984 | 4.87 | 39254 | 254.755 | 7.48E-03 | 1.63E-01 | -8.22E-02 | -1.71E-01 | 2.50E-01 |
| 15 | singlet | -755.391045 | 5.00 | 40338 | 247.909 | 2.28E-02 | -3.96E-01 | -1.10E-01 | -1.33E-01 | 4.32E-01 |
| 16 | singlet | -755.385012 | 5.17 | 41662 | 240.030 | 2.53E-01 | -1.36 | 2.31E-01 | -2.97E-01 | 1.41 |
| 17 | singlet | -755.383101 | 5.22 | 42081 | 237.637 | 7.96E-02 | -3.19E-01 | 7.21E-01 | 2.08E-03 | 7.89E-01 |
| 18 | singlet | -755.379439 | 5.32 | 42885 | 233.184 | 5.78E-02 | -5.58E-01 | -3.09E-01 | -1.92E-01 | 6.66E-01 |
| 19 | singlet | -755.377192 | 5.38 | 43378 | 230.533 | 1.76E-02 | 9.25E-02 | -3.51E-01 | 4.43E-02 | 3.66E-01 |
| 20 | singlet | -755.376951 | 5.38 | 43431 | 230.253 | 1.18E-02 | -2.76E-01 | 9.13E-02 | 7.11E-02 | 2.99E-01 |
| 21 | singlet | -755.375149 | 5.43 | 43827 | 228.174 | 6.97E-03 | -2.07E-01 | 5.16E-02 | 8.19E-02 | 2.28E-01 |
| 22 | singlet | -755.373861 | 5.47 | 44109 | 226.712 | 2.68E-03 | 1.13E-01 | -6.47E-02 | -5.49E-02 | 1.41E-01 |
| 23 | singlet | -755.372349 | 5.51 | 44441 | 225.019 | 6.98E-02 | -6.00E-01 | -3.27E-01 | -2.22E-01 | 7.19E-01 |
| 24 | singlet | -755.371764 | 5.53 | 44569 | 224.371 | 1.94E-03 | 5.23E-02 | -9.74E-02 | -4.61E-02 | 1.19E-01 |
| 25 | singlet | -755.370521 | 5.56 | 44842 | 223.006 | 1.26E-02 | 2.12E-02 | 2.16E-01 | 2.13E-01 | 3.04E-01 |
| 26 | singlet | -755.369480 | 5.59 | 45071 | 221.876 | 3.06E-02 | 2.34E-01 | -3.66E-01 | -1.86E-01 | 4.73E-01 |
| 27 | singlet | -755.367924 | 5.63 | 45412 | 220.207 | 7.12E-03 | 1.49E-01 | -1.02E-01 | 1.37E-01 | 2.27E-01 |
| 28 | singlet | -755.366779 | 5.66 | 45663 | 218.996 | 2.04E-02 | 3.43E-01 | 7.06E-02 | -1.57E-01 | 3.84E-01 |
| 29 | singlet | -755.366138 | 5.68 | 45804 | 218.323 | 6.42E-02 | 4.71E-01 | 4.87E-01 | 4.53E-02 | 6.79E-01 |
| 30 | singlet | -755.365456 | 5.70 | 45954 | 217.612 | 9.41E-02 | 3.21E-01 | 6.90E-01 | -3.07E-01 | 8.21E-01 |
| 31 | singlet | -755.361179 | 5.81 | 46893 | 213.255 | 2.11E-03 | 3.51E-03 | -1.36E-03 | -1.21E-01 | 1.21E-01 |
| 32 | singlet | -755.357311 | 5.92 | 47742 | 209.463 | 8.07E-03 | 9.55E-02 | -1.89E-01 | 1.02E-01 | 2.36E-01 |
| 33 | singlet | -755.355510 | 5.97 | 48137 | 207.744 | 1.53E-02 | 2.30E-01 | 1.35E-01 | 1.83E-01 | 3.24E-01 |
| 34 | singlet | -755.354410 | 6.00 | 48378 | 206.707 | 1.87E-02 | -3.01E-01 | 6.61E-02 | 1.78E-01 | 3.57E-01 |
| 35 | singlet | -755.353690 | 6.02 | 48536 | 206.034 | 6.82E-03 | -9.40E-02 | -1.53E-01 | -1.18E-01 | 2.15E-01 |
| 36 | singlet | -755.353350 | 6.03 | 48611 | 205.717 | 8.67E-02 | -6.74E-01 | -3.47E-01 | -1.07E-01 | 7.66E-01 |
| 37 | singlet | -755.351729 | 6.07 | 48967 | 204.223 | 5.23E-02 | 4.40E-01 | 3.97E-01 | -3.05E-03 | 5.93E-01 |
| 38 | singlet | -755.351307 | 6.08 | 49059 | 203.838 | 8.77E-02 | 2.06E-01 | 7.14E-01 | -1.88E-01 | 7.67E-01 |
| 39 | singlet | -755.350669 | 6.10 | 49199 | 203.257 | 2.21E-02 | 2.29E-01 | 3.04E-01 | 5.86E-02 | 3.85E-01 |
| 40 | singlet | -755.349381 | 6.13 | 49482 | 202.096 | 2.63E-02 | 2.28E-01 | -2.58E-01 | -2.37E-01 | 4.18E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.05Osc. strength : 7.89E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.4632 | 122a | -2.3464 | 2.82 |
| 121a | -6.3526 | 122a | -2.3464 | 95.85 |
2 singlet∆E (eV): 3.24Osc. strength : 9.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.4632 | 122a | -2.3464 | 94.94 |
| 121a | -6.3526 | 122a | -2.3464 | 2.71 |
3 singlet∆E (eV): 3.57Osc. strength : 8.54E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 122a | -2.3464 | 98.36 |
4 singlet∆E (eV): 3.82Osc. strength : 2.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 121a | -6.3526 | 123a | -1.6685 | 96.61 |
5 singlet∆E (eV): 3.91Osc. strength : 6.54E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 122a | -2.3464 | 6.34 |
| 120a | -6.4632 | 123a | -1.6685 | 90.42 |
| 121a | -6.3526 | 123a | -1.6685 | 1.11 |
6 singlet∆E (eV): 4.11Osc. strength : 4.19E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.4632 | 124a | -0.8596 | 3.2 |
| 121a | -6.3526 | 124a | -0.8596 | 89.58 |
7 singlet∆E (eV): 4.18Osc. strength : 9.47E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 122a | -2.3464 | 1.69 |
| 119a | -6.9407 | 124a | -0.8596 | 2.01 |
| 120a | -6.4632 | 124a | -0.8596 | 79.09 |
| 120a | -6.4632 | 125a | -0.4944 | 3.14 |
| 120a | -6.4632 | 127a | 0.1957 | 1.3 |
| 121a | -6.3526 | 124a | -0.8596 | 1.48 |
| 121a | -6.3526 | 125a | -0.4944 | 7.53 |
8 singlet∆E (eV): 4.30Osc. strength : 3.16E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 1.26 |
| 117a | -7.8818 | 122a | -2.3464 | 1.63 |
| 118a | -7.3738 | 122a | -2.3464 | 79.28 |
| 118a | -7.3738 | 123a | -1.6685 | 1.66 |
| 119a | -6.9407 | 124a | -0.8596 | 2.36 |
| 120a | -6.4632 | 123a | -1.6685 | 6.43 |
9 singlet∆E (eV): 4.37Osc. strength : 5.95E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 123a | -1.6685 | 93.07 |
| 121a | -6.3526 | 125a | -0.4944 | 2.83 |
10 singlet∆E (eV): 4.46Osc. strength : 6.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 123a | -1.6685 | 5.13 |
| 119a | -6.9407 | 124a | -0.8596 | 11.12 |
| 119a | -6.9407 | 125a | -0.4944 | 1.15 |
| 120a | -6.4632 | 124a | -0.8596 | 3.12 |
| 120a | -6.4632 | 125a | -0.4944 | 18.91 |
| 120a | -6.4632 | 126a | -0.0759 | 1.27 |
| 121a | -6.3526 | 125a | -0.4944 | 52.17 |
| 121a | -6.3526 | 126a | -0.0759 | 2.93 |
11 singlet∆E (eV): 4.65Osc. strength : 3.89E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 94.12 |
| 119a | -6.9407 | 124a | -0.8596 | 1.02 |
12 singlet∆E (eV): 4.72Osc. strength : 2.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 124a | -0.8596 | 7.72 |
| 119a | -6.9407 | 125a | -0.4944 | 7.03 |
| 120a | -6.4632 | 124a | -0.8596 | 3.22 |
| 120a | -6.4632 | 125a | -0.4944 | 46.18 |
| 121a | -6.3526 | 125a | -0.4944 | 15.15 |
| 121a | -6.3526 | 126a | -0.0759 | 3.95 |
| 121a | -6.3526 | 127a | 0.1957 | 1.8 |
| 121a | -6.3526 | 128a | 0.3876 | 7.29 |
13 singlet∆E (eV): 4.80Osc. strength : 4.49E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 122a | -2.3464 | 14.81 |
| 118a | -7.3738 | 122a | -2.3464 | 1.39 |
| 118a | -7.3738 | 123a | -1.6685 | 2.63 |
| 119a | -6.9407 | 124a | -0.8596 | 37.03 |
| 119a | -6.9407 | 125a | -0.4944 | 9.27 |
| 119a | -6.9407 | 126a | -0.0759 | 1.22 |
| 120a | -6.4632 | 124a | -0.8596 | 1.67 |
| 120a | -6.4632 | 125a | -0.4944 | 14.97 |
| 120a | -6.4632 | 126a | -0.0759 | 1.38 |
| 120a | -6.4632 | 127a | 0.1957 | 1.54 |
14 singlet∆E (eV): 4.87Osc. strength : 7.48E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 122a | -2.3464 | 66.75 |
| 118a | -7.3738 | 123a | -1.6685 | 8.14 |
| 119a | -6.9407 | 124a | -0.8596 | 7.67 |
| 119a | -6.9407 | 125a | -0.4944 | 8.99 |
| 120a | -6.4632 | 125a | -0.4944 | 1.48 |
15 singlet∆E (eV): 5.00Osc. strength : 2.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 122a | -2.3464 | 2.68 |
| 119a | -6.9407 | 124a | -0.8596 | 6.67 |
| 119a | -6.9407 | 125a | -0.4944 | 58.69 |
| 119a | -6.9407 | 128a | 0.3876 | 1.28 |
| 120a | -6.4632 | 126a | -0.0759 | 5.08 |
| 120a | -6.4632 | 127a | 0.1957 | 1.52 |
| 120a | -6.4632 | 128a | 0.3876 | 6.21 |
| 121a | -6.3526 | 125a | -0.4944 | 2.46 |
| 121a | -6.3526 | 126a | -0.0759 | 5.05 |
| 121a | -6.3526 | 128a | 0.3876 | 3.16 |
16 singlet∆E (eV): 5.17Osc. strength : 2.53E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 2.82 |
| 115a | -8.6250 | 122a | -2.3464 | 2.58 |
| 116a | -8.1539 | 122a | -2.3464 | 8.19 |
| 116a | -8.1539 | 123a | -1.6685 | 1.15 |
| 118a | -7.3738 | 122a | -2.3464 | 1.82 |
| 118a | -7.3738 | 123a | -1.6685 | 62.06 |
| 120a | -6.4632 | 126a | -0.0759 | 9.65 |
| 121a | -6.3526 | 127a | 0.1957 | 1.18 |
17 singlet∆E (eV): 5.22Osc. strength : 7.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 122a | -2.3464 | 1.11 |
| 119a | -6.9407 | 129a | 0.7372 | 1.51 |
| 120a | -6.4632 | 126a | -0.0759 | 5.62 |
| 120a | -6.4632 | 128a | 0.3876 | 1.35 |
| 121a | -6.3526 | 125a | -0.4944 | 6.24 |
| 121a | -6.3526 | 126a | -0.0759 | 60.76 |
| 121a | -6.3526 | 127a | 0.1957 | 1.6 |
| 121a | -6.3526 | 129a | 0.7372 | 11.87 |
18 singlet∆E (eV): 5.32Osc. strength : 5.78E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6250 | 122a | -2.3464 | 2.23 |
| 116a | -8.1539 | 122a | -2.3464 | 1.11 |
| 118a | -7.3738 | 123a | -1.6685 | 7.52 |
| 119a | -6.9407 | 125a | -0.4944 | 2.76 |
| 119a | -6.9407 | 127a | 0.1957 | 1.02 |
| 119a | -6.9407 | 128a | 0.3876 | 2.33 |
| 120a | -6.4632 | 125a | -0.4944 | 2.45 |
| 120a | -6.4632 | 126a | -0.0759 | 18.1 |
| 120a | -6.4632 | 129a | 0.7372 | 7.55 |
| 121a | -6.3526 | 125a | -0.4944 | 1.77 |
Warning: Σc2i < 50 %
19 singlet∆E (eV): 5.38Osc. strength : 1.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 114a | -8.7328 | 122a | -2.3464 | 3.29 |
| 115a | -8.6250 | 122a | -2.3464 | 7.11 |
| 117a | -7.8818 | 123a | -1.6685 | 84.7 |
20 singlet∆E (eV): 5.38Osc. strength : 1.18E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6250 | 122a | -2.3464 | 3.72 |
| 118a | -7.3738 | 123a | -1.6685 | 2.66 |
| 119a | -6.9407 | 126a | -0.0759 | 1.55 |
| 119a | -6.9407 | 128a | 0.3876 | 1.13 |
| 120a | -6.4632 | 126a | -0.0759 | 20.12 |
| 120a | -6.4632 | 127a | 0.1957 | 8.36 |
| 120a | -6.4632 | 128a | 0.3876 | 20.57 |
| 120a | -6.4632 | 130a | 0.8992 | 1.76 |
| 121a | -6.3526 | 127a | 0.1957 | 13.8 |
| 121a | -6.3526 | 128a | 0.3876 | 3.25 |
21 singlet∆E (eV): 5.43Osc. strength : 6.97E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 122a | -2.3464 | 20.86 |
| 113a | -8.8365 | 123a | -1.6685 | 2.45 |
| 114a | -8.7328 | 122a | -2.3464 | 31.74 |
| 114a | -8.7328 | 123a | -1.6685 | 1.4 |
| 115a | -8.6250 | 122a | -2.3464 | 28.63 |
| 117a | -7.8818 | 123a | -1.6685 | 8.26 |
| 120a | -6.4632 | 127a | 0.1957 | 1.57 |
| 120a | -6.4632 | 128a | 0.3876 | 1.01 |
22 singlet∆E (eV): 5.47Osc. strength : 2.68E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 122a | -2.3464 | 5.41 |
| 114a | -8.7328 | 122a | -2.3464 | 8.83 |
| 115a | -8.6250 | 122a | -2.3464 | 7.22 |
| 119a | -6.9407 | 124a | -0.8596 | 1.42 |
| 119a | -6.9407 | 126a | -0.0759 | 2.78 |
| 119a | -6.9407 | 128a | 0.3876 | 6.99 |
| 120a | -6.4632 | 124a | -0.8596 | 1.11 |
| 120a | -6.4632 | 126a | -0.0759 | 2.95 |
| 120a | -6.4632 | 127a | 0.1957 | 35.85 |
| 120a | -6.4632 | 129a | 0.7372 | 10.3 |
23 singlet∆E (eV): 5.51Osc. strength : 6.98E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 122a | -2.3464 | 14.26 |
| 113a | -8.8365 | 123a | -1.6685 | 1.46 |
| 114a | -8.7328 | 122a | -2.3464 | 9.17 |
| 115a | -8.6250 | 122a | -2.3464 | 35.44 |
| 116a | -8.1539 | 123a | -1.6685 | 1.58 |
| 117a | -7.8818 | 123a | -1.6685 | 2.01 |
| 118a | -7.3738 | 124a | -0.8596 | 2.71 |
| 119a | -6.9407 | 126a | -0.0759 | 2.82 |
| 119a | -6.9407 | 128a | 0.3876 | 3.32 |
| 120a | -6.4632 | 126a | -0.0759 | 3.45 |
24 singlet∆E (eV): 5.53Osc. strength : 1.94E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 1.02 |
| 118a | -7.3738 | 124a | -0.8596 | 7.12 |
| 119a | -6.9407 | 126a | -0.0759 | 3.16 |
| 119a | -6.9407 | 127a | 0.1957 | 2.74 |
| 119a | -6.9407 | 128a | 0.3876 | 9.21 |
| 120a | -6.4632 | 127a | 0.1957 | 4.2 |
| 120a | -6.4632 | 128a | 0.3876 | 26.4 |
| 120a | -6.4632 | 129a | 0.7372 | 9.7 |
| 120a | -6.4632 | 130a | 0.8992 | 2.64 |
| 120a | -6.4632 | 133a | 1.4118 | 1.5 |
25 singlet∆E (eV): 5.56Osc. strength : 1.26E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 122a | -2.3464 | 34.39 |
| 114a | -8.7328 | 122a | -2.3464 | 20.35 |
| 116a | -8.1539 | 123a | -1.6685 | 3.31 |
| 118a | -7.3738 | 124a | -0.8596 | 32.63 |
| 118a | -7.3738 | 127a | 0.1957 | 1.27 |
26 singlet∆E (eV): 5.59Osc. strength : 3.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 122a | -2.3464 | 15.19 |
| 114a | -8.7328 | 122a | -2.3464 | 18.82 |
| 115a | -8.6250 | 122a | -2.3464 | 1.77 |
| 118a | -7.3738 | 123a | -1.6685 | 1.31 |
| 118a | -7.3738 | 124a | -0.8596 | 44.89 |
| 118a | -7.3738 | 127a | 0.1957 | 1.77 |
| 120a | -6.4632 | 127a | 0.1957 | 1.27 |
| 120a | -6.4632 | 128a | 0.3876 | 2.7 |
| 120a | -6.4632 | 129a | 0.7372 | 2.12 |
| 121a | -6.3526 | 129a | 0.7372 | 1.6 |
27 singlet∆E (eV): 5.63Osc. strength : 7.12E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 114a | -8.7328 | 122a | -2.3464 | 2.31 |
| 115a | -8.6250 | 122a | -2.3464 | 3.42 |
| 116a | -8.1539 | 123a | -1.6685 | 32.82 |
| 118a | -7.3738 | 124a | -0.8596 | 1.62 |
| 119a | -6.9407 | 124a | -0.8596 | 2.05 |
| 119a | -6.9407 | 126a | -0.0759 | 28.5 |
| 119a | -6.9407 | 127a | 0.1957 | 5.56 |
| 119a | -6.9407 | 130a | 0.8992 | 1.9 |
| 119a | -6.9407 | 132a | 1.3448 | 1.41 |
| 119a | -6.9407 | 133a | 1.4118 | 1.1 |
28 singlet∆E (eV): 5.66Osc. strength : 2.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 1.72 |
| 119a | -6.9407 | 126a | -0.0759 | 1.62 |
| 119a | -6.9407 | 128a | 0.3876 | 2.45 |
| 119a | -6.9407 | 129a | 0.7372 | 1.36 |
| 119a | -6.9407 | 131a | 1.0672 | 1.15 |
| 120a | -6.4632 | 126a | -0.0759 | 5.35 |
| 120a | -6.4632 | 127a | 0.1957 | 2.54 |
| 120a | -6.4632 | 129a | 0.7372 | 2.16 |
| 120a | -6.4632 | 131a | 1.0672 | 1.71 |
| 121a | -6.3526 | 124a | -0.8596 | 1.18 |
Warning: Σc2i < 50 %
29 singlet∆E (eV): 5.68Osc. strength : 6.42E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 41.12 |
| 118a | -7.3738 | 123a | -1.6685 | 1.07 |
| 118a | -7.3738 | 124a | -0.8596 | 1.86 |
| 119a | -6.9407 | 124a | -0.8596 | 1.15 |
| 119a | -6.9407 | 126a | -0.0759 | 25.37 |
| 119a | -6.9407 | 129a | 0.7372 | 1.41 |
| 120a | -6.4632 | 127a | 0.1957 | 2.47 |
| 120a | -6.4632 | 129a | 0.7372 | 4.22 |
| 120a | -6.4632 | 130a | 0.8992 | 1.38 |
| 120a | -6.4632 | 131a | 1.0672 | 1.97 |
30 singlet∆E (eV): 5.70Osc. strength : 9.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 1.53 |
| 116a | -8.1539 | 123a | -1.6685 | 9.32 |
| 119a | -6.9407 | 124a | -0.8596 | 2.36 |
| 119a | -6.9407 | 126a | -0.0759 | 1.26 |
| 119a | -6.9407 | 127a | 0.1957 | 3.54 |
| 119a | -6.9407 | 128a | 0.3876 | 4.36 |
| 119a | -6.9407 | 129a | 0.7372 | 2.18 |
| 120a | -6.4632 | 126a | -0.0759 | 8.89 |
| 120a | -6.4632 | 128a | 0.3876 | 8.18 |
| 120a | -6.4632 | 129a | 0.7372 | 5.53 |
Warning: Σc2i < 50 %
31 singlet∆E (eV): 5.81Osc. strength : 2.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 127a | 0.1957 | 1.32 |
| 119a | -6.9407 | 129a | 0.7372 | 1.07 |
| 120a | -6.4632 | 127a | 0.1957 | 3.65 |
| 120a | -6.4632 | 129a | 0.7372 | 2.9 |
| 120a | -6.4632 | 131a | 1.0672 | 1.39 |
| 121a | -6.3526 | 127a | 0.1957 | 7.74 |
| 121a | -6.3526 | 128a | 0.3876 | 1.81 |
| 121a | -6.3526 | 129a | 0.7372 | 4.17 |
| 121a | -6.3526 | 131a | 1.0672 | 67.5 |
32 singlet∆E (eV): 5.92Osc. strength : 8.07E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 124a | -0.8596 | 2.6 |
| 119a | -6.9407 | 126a | -0.0759 | 13.7 |
| 119a | -6.9407 | 127a | 0.1957 | 26.43 |
| 119a | -6.9407 | 128a | 0.3876 | 11.18 |
| 119a | -6.9407 | 129a | 0.7372 | 4.42 |
| 120a | -6.4632 | 127a | 0.1957 | 3.12 |
| 120a | -6.4632 | 129a | 0.7372 | 14.46 |
| 120a | -6.4632 | 131a | 1.0672 | 1.26 |
| 121a | -6.3526 | 126a | -0.0759 | 1.07 |
| 121a | -6.3526 | 130a | 0.8992 | 6.59 |
33 singlet∆E (eV): 5.97Osc. strength : 1.53E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 3.88 |
| 117a | -7.8818 | 124a | -0.8596 | 4.63 |
| 119a | -6.9407 | 126a | -0.0759 | 1.56 |
| 119a | -6.9407 | 128a | 0.3876 | 7.44 |
| 119a | -6.9407 | 131a | 1.0672 | 7.59 |
| 120a | -6.4632 | 127a | 0.1957 | 13.14 |
| 120a | -6.4632 | 128a | 0.3876 | 7.48 |
| 120a | -6.4632 | 129a | 0.7372 | 18.17 |
| 120a | -6.4632 | 131a | 1.0672 | 15.39 |
| 121a | -6.3526 | 127a | 0.1957 | 1.39 |
34 singlet∆E (eV): 6.00Osc. strength : 1.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 18.28 |
| 113a | -8.8365 | 122a | -2.3464 | 1.37 |
| 113a | -8.8365 | 123a | -1.6685 | 6.77 |
| 114a | -8.7328 | 123a | -1.6685 | 3.05 |
| 116a | -8.1539 | 124a | -0.8596 | 2.61 |
| 117a | -7.8818 | 124a | -0.8596 | 50.14 |
| 119a | -6.9407 | 128a | 0.3876 | 3.3 |
| 120a | -6.4632 | 131a | 1.0672 | 3.96 |
35 singlet∆E (eV): 6.02Osc. strength : 6.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 6.05 |
| 113a | -8.8365 | 122a | -2.3464 | 3.38 |
| 113a | -8.8365 | 123a | -1.6685 | 33.38 |
| 114a | -8.7328 | 122a | -2.3464 | 1.31 |
| 114a | -8.7328 | 123a | -1.6685 | 15.55 |
| 115a | -8.6250 | 123a | -1.6685 | 8.79 |
| 117a | -7.8818 | 124a | -0.8596 | 20.93 |
| 119a | -6.9407 | 126a | -0.0759 | 1.1 |
| 119a | -6.9407 | 127a | 0.1957 | 1.01 |
36 singlet∆E (eV): 6.03Osc. strength : 8.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 45.02 |
| 113a | -8.8365 | 122a | -2.3464 | 1.17 |
| 113a | -8.8365 | 123a | -1.6685 | 9.26 |
| 114a | -8.7328 | 123a | -1.6685 | 12.82 |
| 117a | -7.8818 | 124a | -0.8596 | 11.63 |
| 117a | -7.8818 | 125a | -0.4944 | 1.61 |
| 119a | -6.9407 | 127a | 0.1957 | 2.24 |
| 119a | -6.9407 | 128a | 0.3876 | 1.07 |
| 120a | -6.4632 | 130a | 0.8992 | 1.25 |
| 120a | -6.4632 | 131a | 1.0672 | 3.56 |
37 singlet∆E (eV): 6.07Osc. strength : 5.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6250 | 123a | -1.6685 | 6.21 |
| 118a | -7.3738 | 125a | -0.4944 | 86.32 |
38 singlet∆E (eV): 6.08Osc. strength : 8.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 5.7 |
| 114a | -8.7328 | 123a | -1.6685 | 4 |
| 115a | -8.6250 | 123a | -1.6685 | 53.79 |
| 117a | -7.8818 | 124a | -0.8596 | 1.52 |
| 118a | -7.3738 | 125a | -0.4944 | 5.81 |
| 119a | -6.9407 | 127a | 0.1957 | 1.28 |
| 119a | -6.9407 | 131a | 1.0672 | 2.23 |
| 120a | -6.4632 | 130a | 0.8992 | 1.39 |
| 120a | -6.4632 | 131a | 1.0672 | 3.81 |
| 121a | -6.3526 | 128a | 0.3876 | 2.03 |
39 singlet∆E (eV): 6.10Osc. strength : 2.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 123a | -1.6685 | 1.03 |
| 114a | -8.7328 | 123a | -1.6685 | 3.8 |
| 115a | -8.6250 | 123a | -1.6685 | 7.47 |
| 119a | -6.9407 | 126a | -0.0759 | 1.37 |
| 119a | -6.9407 | 127a | 0.1957 | 6.65 |
| 119a | -6.9407 | 128a | 0.3876 | 1.63 |
| 119a | -6.9407 | 129a | 0.7372 | 1.88 |
| 119a | -6.9407 | 131a | 1.0672 | 4.47 |
| 120a | -6.4632 | 126a | -0.0759 | 1.03 |
| 120a | -6.4632 | 129a | 0.7372 | 1.39 |
Warning: Σc2i < 50 %
40 singlet∆E (eV): 6.13Osc. strength : 2.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 5.49 |
| 114a | -8.7328 | 123a | -1.6685 | 1.28 |
| 115a | -8.6250 | 123a | -1.6685 | 11.61 |
| 116a | -8.1539 | 124a | -0.8596 | 1.35 |
| 119a | -6.9407 | 127a | 0.1957 | 5.6 |
| 119a | -6.9407 | 128a | 0.3876 | 5.54 |
| 119a | -6.9407 | 129a | 0.7372 | 1.71 |
| 119a | -6.9407 | 131a | 1.0672 | 11.37 |
| 120a | -6.4632 | 126a | -0.0759 | 3.18 |
| 120a | -6.4632 | 127a | 0.1957 | 1.53 |
Warning: Σc2i < 50 %
TRIPLET
1 triplet∆E (eV): 2.90Osc. strength : 7.89E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 1.21 |
| 120a | -6.4632 | 122a | -2.3464 | 6.5 |
| 121a | -6.3526 | 122a | -2.3464 | 87.52 |
| 121a | -6.3526 | 125a | -0.4944 | 1.25 |
2 triplet∆E (eV): 2.98Osc. strength : 9.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 122a | -2.3464 | 3.57 |
| 118a | -7.3738 | 123a | -1.6685 | 1.18 |
| 120a | -6.4632 | 122a | -2.3464 | 83.42 |
| 121a | -6.3526 | 122a | -2.3464 | 7.41 |
3 triplet∆E (eV): 3.34Osc. strength : 8.54E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 122a | -2.3464 | 84.8 |
| 118a | -7.3738 | 123a | -1.6685 | 2.34 |
| 120a | -6.4632 | 122a | -2.3464 | 5.57 |
4 triplet∆E (eV): 3.52Osc. strength : 2.20E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 122a | -2.3464 | 1.01 |
| 119a | -6.9407 | 122a | -2.3464 | 93.72 |
| 119a | -6.9407 | 125a | -0.4944 | 2.44 |
5 triplet∆E (eV): 3.65Osc. strength : 6.54E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 123a | -1.6685 | 1.75 |
| 115a | -8.6250 | 122a | -2.3464 | 1.42 |
| 116a | -8.1539 | 122a | -2.3464 | 1.25 |
| 117a | -7.8818 | 122a | -2.3464 | 2.82 |
| 118a | -7.3738 | 122a | -2.3464 | 1.24 |
| 118a | -7.3738 | 123a | -1.6685 | 42.66 |
| 120a | -6.4632 | 123a | -1.6685 | 11.15 |
| 121a | -6.3526 | 123a | -1.6685 | 26.15 |
| 121a | -6.3526 | 124a | -0.8596 | 2.94 |
6 triplet∆E (eV): 3.70Osc. strength : 4.19E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 1.9 |
| 118a | -7.3738 | 122a | -2.3464 | 2.04 |
| 118a | -7.3738 | 123a | -1.6685 | 22.36 |
| 120a | -6.4632 | 123a | -1.6685 | 2.84 |
| 120a | -6.4632 | 124a | -0.8596 | 3.96 |
| 121a | -6.3526 | 123a | -1.6685 | 33.09 |
| 121a | -6.3526 | 124a | -0.8596 | 21.85 |
7 triplet∆E (eV): 3.78Osc. strength : 9.47E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 3.44 |
| 118a | -7.3738 | 123a | -1.6685 | 9.17 |
| 120a | -6.4632 | 123a | -1.6685 | 5.23 |
| 120a | -6.4632 | 124a | -0.8596 | 25.72 |
| 120a | -6.4632 | 127a | 0.1957 | 1.13 |
| 121a | -6.3526 | 123a | -1.6685 | 13.33 |
| 121a | -6.3526 | 124a | -0.8596 | 30.94 |
| 121a | -6.3526 | 127a | 0.1957 | 1.1 |
8 triplet∆E (eV): 3.85Osc. strength : 3.16E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 123a | -1.6685 | 7.88 |
| 120a | -6.4632 | 123a | -1.6685 | 65.58 |
| 121a | -6.3526 | 123a | -1.6685 | 10.33 |
| 121a | -6.3526 | 124a | -0.8596 | 10.06 |
9 triplet∆E (eV): 3.93Osc. strength : 5.95E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 2.41 |
| 119a | -6.9407 | 124a | -0.8596 | 3.23 |
| 120a | -6.4632 | 123a | -1.6685 | 3.85 |
| 120a | -6.4632 | 124a | -0.8596 | 56.3 |
| 120a | -6.4632 | 125a | -0.4944 | 2.87 |
| 120a | -6.4632 | 126a | -0.0759 | 1.67 |
| 120a | -6.4632 | 127a | 0.1957 | 1.01 |
| 121a | -6.3526 | 124a | -0.8596 | 22.08 |
10 triplet∆E (eV): 4.05Osc. strength : 6.60E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 117a | -7.8818 | 122a | -2.3464 | 6 |
| 119a | -6.9407 | 124a | -0.8596 | 15.13 |
| 119a | -6.9407 | 125a | -0.4944 | 1.34 |
| 120a | -6.4632 | 124a | -0.8596 | 1.63 |
| 121a | -6.3526 | 123a | -1.6685 | 5.84 |
| 121a | -6.3526 | 125a | -0.4944 | 55.15 |
| 121a | -6.3526 | 126a | -0.0759 | 2.35 |
| 121a | -6.3526 | 128a | 0.3876 | 1.91 |
11 triplet∆E (eV): 4.09Osc. strength : 3.89E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 1.09 |
| 115a | -8.6250 | 122a | -2.3464 | 2.06 |
| 117a | -7.8818 | 122a | -2.3464 | 29.35 |
| 117a | -7.8818 | 123a | -1.6685 | 2.53 |
| 119a | -6.9407 | 123a | -1.6685 | 2.14 |
| 119a | -6.9407 | 124a | -0.8596 | 31.99 |
| 119a | -6.9407 | 125a | -0.4944 | 1.98 |
| 120a | -6.4632 | 123a | -1.6685 | 5.55 |
| 120a | -6.4632 | 125a | -0.4944 | 5.9 |
| 120a | -6.4632 | 126a | -0.0759 | 1.13 |
12 triplet∆E (eV): 4.13Osc. strength : 2.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6250 | 122a | -2.3464 | 1.57 |
| 117a | -7.8818 | 122a | -2.3464 | 18.88 |
| 117a | -7.8818 | 123a | -1.6685 | 1.82 |
| 119a | -6.9407 | 124a | -0.8596 | 18.83 |
| 120a | -6.4632 | 125a | -0.4944 | 14.79 |
| 121a | -6.3526 | 122a | -2.3464 | 1.5 |
| 121a | -6.3526 | 123a | -1.6685 | 2.93 |
| 121a | -6.3526 | 124a | -0.8596 | 1.75 |
| 121a | -6.3526 | 125a | -0.4944 | 26.11 |
| 121a | -6.3526 | 128a | 0.3876 | 1.56 |
13 triplet∆E (eV): 4.25Osc. strength : 4.49E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 1.23 |
| 116a | -8.1539 | 122a | -2.3464 | 1.87 |
| 119a | -6.9407 | 123a | -1.6685 | 2.13 |
| 119a | -6.9407 | 124a | -0.8596 | 14.49 |
| 120a | -6.4632 | 124a | -0.8596 | 4.13 |
| 120a | -6.4632 | 125a | -0.4944 | 57.59 |
| 120a | -6.4632 | 126a | -0.0759 | 3.37 |
| 121a | -6.3526 | 124a | -0.8596 | 1.48 |
| 121a | -6.3526 | 125a | -0.4944 | 5.18 |
14 triplet∆E (eV): 4.37Osc. strength : 7.48E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 123a | -1.6685 | 92.38 |
| 119a | -6.9407 | 124a | -0.8596 | 5.05 |
15 triplet∆E (eV): 4.42Osc. strength : 2.28E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 10.98 |
| 111a | -9.6400 | 123a | -1.6685 | 2.07 |
| 114a | -8.7328 | 122a | -2.3464 | 1.74 |
| 115a | -8.6250 | 122a | -2.3464 | 2.66 |
| 116a | -8.1539 | 122a | -2.3464 | 61.37 |
| 116a | -8.1539 | 123a | -1.6685 | 2.76 |
| 117a | -7.8818 | 122a | -2.3464 | 1.01 |
| 118a | -7.3738 | 123a | -1.6685 | 3.98 |
| 120a | -6.4632 | 123a | -1.6685 | 1.72 |
| 120a | -6.4632 | 125a | -0.4944 | 2.75 |
16 triplet∆E (eV): 4.70Osc. strength : 2.53E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 119a | -6.9407 | 122a | -2.3464 | 1.75 |
| 119a | -6.9407 | 124a | -0.8596 | 3.11 |
| 119a | -6.9407 | 125a | -0.4944 | 80.87 |
| 119a | -6.9407 | 126a | -0.0759 | 3.21 |
| 119a | -6.9407 | 131a | 1.0672 | 1.07 |
| 120a | -6.4632 | 126a | -0.0759 | 1.28 |
| 120a | -6.4632 | 131a | 1.0672 | 1.57 |
17 triplet∆E (eV): 4.74Osc. strength : 7.96E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 122a | -2.3464 | 4.4 |
| 110a | -10.2428 | 123a | -1.6685 | 1.86 |
| 111a | -9.6400 | 122a | -2.3464 | 3.86 |
| 112a | -9.2417 | 122a | -2.3464 | 3.03 |
| 114a | -8.7328 | 122a | -2.3464 | 1.83 |
| 115a | -8.6250 | 122a | -2.3464 | 37.5 |
| 115a | -8.6250 | 123a | -1.6685 | 3.43 |
| 117a | -7.8818 | 122a | -2.3464 | 1.22 |
| 118a | -7.3738 | 124a | -0.8596 | 3.3 |
| 118a | -7.3738 | 125a | -0.4944 | 3.06 |
18 triplet∆E (eV): 4.84Osc. strength : 5.78E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 115a | -8.6250 | 122a | -2.3464 | 4.7 |
| 117a | -7.8818 | 122a | -2.3464 | 2.61 |
| 118a | -7.3738 | 126a | -0.0759 | 1.16 |
| 119a | -6.9407 | 125a | -0.4944 | 1.63 |
| 119a | -6.9407 | 129a | 0.7372 | 4.3 |
| 120a | -6.4632 | 126a | -0.0759 | 2.52 |
| 120a | -6.4632 | 127a | 0.1957 | 1.04 |
| 120a | -6.4632 | 129a | 0.7372 | 6.76 |
| 120a | -6.4632 | 131a | 1.0672 | 3.08 |
| 121a | -6.3526 | 125a | -0.4944 | 1.79 |
Warning: Σc2i < 50 %
19 triplet∆E (eV): 4.90Osc. strength : 1.76E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 120a | -6.4632 | 125a | -0.4944 | 1.75 |
| 120a | -6.4632 | 128a | 0.3876 | 2 |
| 121a | -6.3526 | 124a | -0.8596 | 1.54 |
| 121a | -6.3526 | 126a | -0.0759 | 13.55 |
| 121a | -6.3526 | 127a | 0.1957 | 19.79 |
| 121a | -6.3526 | 128a | 0.3876 | 47.8 |
| 121a | -6.3526 | 131a | 1.0672 | 1.33 |
20 triplet∆E (eV): 4.98Osc. strength : 1.18E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 122a | -2.3464 | 1.04 |
| 112a | -9.2417 | 122a | -2.3464 | 9.63 |
| 112a | -9.2417 | 123a | -1.6685 | 1.43 |
| 114a | -8.7328 | 122a | -2.3464 | 8.34 |
| 115a | -8.6250 | 122a | -2.3464 | 7.21 |
| 116a | -8.1539 | 122a | -2.3464 | 1.52 |
| 117a | -7.8818 | 122a | -2.3464 | 22.98 |
| 117a | -7.8818 | 123a | -1.6685 | 20.81 |
| 117a | -7.8818 | 126a | -0.0759 | 1.22 |
| 118a | -7.3738 | 124a | -0.8596 | 1.05 |
21 triplet∆E (eV): 5.02Osc. strength : 6.97E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 1.56 |
| 114a | -8.7328 | 122a | -2.3464 | 1.67 |
| 115a | -8.6250 | 122a | -2.3464 | 1.47 |
| 116a | -8.1539 | 122a | -2.3464 | 3.9 |
| 119a | -6.9407 | 129a | 0.7372 | 3.18 |
| 120a | -6.4632 | 126a | -0.0759 | 9.05 |
| 120a | -6.4632 | 127a | 0.1957 | 2.92 |
| 120a | -6.4632 | 128a | 0.3876 | 1.05 |
| 120a | -6.4632 | 129a | 0.7372 | 25.33 |
| 120a | -6.4632 | 130a | 0.8992 | 1.46 |
22 triplet∆E (eV): 5.05Osc. strength : 2.68E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 3.95 |
| 111a | -9.6400 | 123a | -1.6685 | 1.8 |
| 112a | -9.2417 | 122a | -2.3464 | 1.39 |
| 115a | -8.6250 | 122a | -2.3464 | 1.52 |
| 116a | -8.1539 | 122a | -2.3464 | 5.26 |
| 116a | -8.1539 | 123a | -1.6685 | 3.99 |
| 120a | -6.4632 | 125a | -0.4944 | 2.83 |
| 120a | -6.4632 | 126a | -0.0759 | 16.23 |
| 120a | -6.4632 | 127a | 0.1957 | 12.29 |
| 120a | -6.4632 | 128a | 0.3876 | 31.1 |
23 triplet∆E (eV): 5.11Osc. strength : 6.98E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 9.36 |
| 111a | -9.6400 | 123a | -1.6685 | 4.04 |
| 113a | -8.8365 | 122a | -2.3464 | 2.1 |
| 114a | -8.7328 | 122a | -2.3464 | 7.47 |
| 115a | -8.6250 | 122a | -2.3464 | 7.01 |
| 115a | -8.6250 | 123a | -1.6685 | 1.42 |
| 116a | -8.1539 | 122a | -2.3464 | 18.39 |
| 116a | -8.1539 | 123a | -1.6685 | 12.33 |
| 117a | -7.8818 | 123a | -1.6685 | 2.28 |
| 119a | -6.9407 | 129a | 0.7372 | 1.9 |
24 triplet∆E (eV): 5.20Osc. strength : 1.94E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 1.86 |
| 119a | -6.9407 | 127a | 0.1957 | 10.51 |
| 119a | -6.9407 | 129a | 0.7372 | 26.64 |
| 119a | -6.9407 | 130a | 0.8992 | 1.17 |
| 119a | -6.9407 | 131a | 1.0672 | 6.5 |
| 119a | -6.9407 | 133a | 1.4118 | 1.37 |
| 120a | -6.4632 | 125a | -0.4944 | 1.99 |
| 120a | -6.4632 | 126a | -0.0759 | 7.07 |
| 120a | -6.4632 | 127a | 0.1957 | 10.78 |
| 120a | -6.4632 | 128a | 0.3876 | 3.41 |
25 triplet∆E (eV): 5.23Osc. strength : 1.26E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 116a | -8.1539 | 123a | -1.6685 | 2.15 |
| 119a | -6.9407 | 125a | -0.4944 | 1.02 |
| 119a | -6.9407 | 126a | -0.0759 | 2.11 |
| 119a | -6.9407 | 127a | 0.1957 | 2.01 |
| 119a | -6.9407 | 129a | 0.7372 | 9.09 |
| 119a | -6.9407 | 131a | 1.0672 | 2.12 |
| 120a | -6.4632 | 126a | -0.0759 | 11.66 |
| 120a | -6.4632 | 127a | 0.1957 | 2.07 |
| 120a | -6.4632 | 128a | 0.3876 | 7.65 |
| 120a | -6.4632 | 129a | 0.7372 | 1.49 |
Warning: Σc2i < 50 %
26 triplet∆E (eV): 5.34Osc. strength : 3.06E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 123a | -1.6685 | 2.62 |
| 113a | -8.8365 | 122a | -2.3464 | 1.16 |
| 114a | -8.7328 | 122a | -2.3464 | 1.77 |
| 115a | -8.6250 | 122a | -2.3464 | 12.52 |
| 116a | -8.1539 | 123a | -1.6685 | 12.7 |
| 117a | -7.8818 | 123a | -1.6685 | 23.79 |
| 118a | -7.3738 | 124a | -0.8596 | 25.08 |
| 118a | -7.3738 | 126a | -0.0759 | 1.65 |
| 118a | -7.3738 | 127a | 0.1957 | 2.82 |
| 119a | -6.9407 | 127a | 0.1957 | 1.36 |
27 triplet∆E (eV): 5.35Osc. strength : 7.12E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 1.33 |
| 113a | -8.8365 | 122a | -2.3464 | 2.81 |
| 114a | -8.7328 | 122a | -2.3464 | 3.86 |
| 116a | -8.1539 | 123a | -1.6685 | 1.59 |
| 117a | -7.8818 | 123a | -1.6685 | 6.83 |
| 118a | -7.3738 | 124a | -0.8596 | 21.4 |
| 118a | -7.3738 | 127a | 0.1957 | 4.18 |
| 120a | -6.4632 | 126a | -0.0759 | 3.38 |
| 120a | -6.4632 | 127a | 0.1957 | 1.2 |
| 120a | -6.4632 | 128a | 0.3876 | 15.09 |
28 triplet∆E (eV): 5.35Osc. strength : 2.04E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 123a | -1.6685 | 2.23 |
| 113a | -8.8365 | 122a | -2.3464 | 1.79 |
| 113a | -8.8365 | 123a | -1.6685 | 2.76 |
| 114a | -8.7328 | 122a | -2.3464 | 55.2 |
| 116a | -8.1539 | 123a | -1.6685 | 11.48 |
| 117a | -7.8818 | 123a | -1.6685 | 5.92 |
| 120a | -6.4632 | 128a | 0.3876 | 2.44 |
| 120a | -6.4632 | 129a | 0.7372 | 2.52 |
| 121a | -6.3526 | 128a | 0.3876 | 1.77 |
| 121a | -6.3526 | 129a | 0.7372 | 2.81 |
29 triplet∆E (eV): 5.39Osc. strength : 6.42E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 2.6 |
| 112a | -9.2417 | 122a | -2.3464 | 1.59 |
| 113a | -8.8365 | 122a | -2.3464 | 2.12 |
| 116a | -8.1539 | 123a | -1.6685 | 9.25 |
| 117a | -7.8818 | 123a | -1.6685 | 1.84 |
| 118a | -7.3738 | 124a | -0.8596 | 2.76 |
| 118a | -7.3738 | 126a | -0.0759 | 1.18 |
| 118a | -7.3738 | 127a | 0.1957 | 1.12 |
| 119a | -6.9407 | 126a | -0.0759 | 7.1 |
| 119a | -6.9407 | 127a | 0.1957 | 8.87 |
Warning: Σc2i < 50 %
30 triplet∆E (eV): 5.40Osc. strength : 9.41E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 122a | -2.3464 | 1 |
| 111a | -9.6400 | 122a | -2.3464 | 2.87 |
| 112a | -9.2417 | 122a | -2.3464 | 2.05 |
| 113a | -8.8365 | 122a | -2.3464 | 47.56 |
| 113a | -8.8365 | 123a | -1.6685 | 2.74 |
| 114a | -8.7328 | 123a | -1.6685 | 3.18 |
| 115a | -8.6250 | 122a | -2.3464 | 3.2 |
| 115a | -8.6250 | 123a | -1.6685 | 1.42 |
| 116a | -8.1539 | 123a | -1.6685 | 7.02 |
| 117a | -7.8818 | 123a | -1.6685 | 8.61 |
31 triplet∆E (eV): 5.44Osc. strength : 2.11E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 1.72 |
| 112a | -9.2417 | 122a | -2.3464 | 1.81 |
| 113a | -8.8365 | 122a | -2.3464 | 5.78 |
| 113a | -8.8365 | 123a | -1.6685 | 1.03 |
| 116a | -8.1539 | 123a | -1.6685 | 2.11 |
| 117a | -7.8818 | 123a | -1.6685 | 1.02 |
| 118a | -7.3738 | 124a | -0.8596 | 15.9 |
| 118a | -7.3738 | 125a | -0.4944 | 1.24 |
| 118a | -7.3738 | 126a | -0.0759 | 2.91 |
| 118a | -7.3738 | 127a | 0.1957 | 5.25 |
Warning: Σc2i < 50 %
32 triplet∆E (eV): 5.47Osc. strength : 8.07E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 122a | -2.3464 | 2.01 |
| 111a | -9.6400 | 122a | -2.3464 | 6.72 |
| 111a | -9.6400 | 123a | -1.6685 | 4.4 |
| 112a | -9.2417 | 122a | -2.3464 | 17.06 |
| 112a | -9.2417 | 123a | -1.6685 | 4.94 |
| 113a | -8.8365 | 122a | -2.3464 | 12.04 |
| 115a | -8.6250 | 122a | -2.3464 | 4.37 |
| 115a | -8.6250 | 123a | -1.6685 | 12.43 |
| 117a | -7.8818 | 123a | -1.6685 | 5.23 |
| 118a | -7.3738 | 125a | -0.4944 | 3.19 |
33 triplet∆E (eV): 5.48Osc. strength : 1.53E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 112a | -9.2417 | 122a | -2.3464 | 1.04 |
| 113a | -8.8365 | 122a | -2.3464 | 1.98 |
| 119a | -6.9407 | 126a | -0.0759 | 20.01 |
| 119a | -6.9407 | 128a | 0.3876 | 15.76 |
| 119a | -6.9407 | 129a | 0.7372 | 4.33 |
| 120a | -6.4632 | 127a | 0.1957 | 3.78 |
| 120a | -6.4632 | 128a | 0.3876 | 4.1 |
| 120a | -6.4632 | 131a | 1.0672 | 10.87 |
| 121a | -6.3526 | 127a | 0.1957 | 9.54 |
| 121a | -6.3526 | 128a | 0.3876 | 3.85 |
34 triplet∆E (eV): 5.54Osc. strength : 1.87E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 2.1 |
| 116a | -8.1539 | 123a | -1.6685 | 1.56 |
| 118a | -7.3738 | 124a | -0.8596 | 1.09 |
| 119a | -6.9407 | 127a | 0.1957 | 1.82 |
| 119a | -6.9407 | 129a | 0.7372 | 2.92 |
| 120a | -6.4632 | 126a | -0.0759 | 8.44 |
| 120a | -6.4632 | 127a | 0.1957 | 8.25 |
| 120a | -6.4632 | 129a | 0.7372 | 1.23 |
| 120a | -6.4632 | 131a | 1.0672 | 21.64 |
| 121a | -6.3526 | 126a | -0.0759 | 3.84 |
35 triplet∆E (eV): 5.62Osc. strength : 6.82E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 6.12 |
| 112a | -9.2417 | 122a | -2.3464 | 2.97 |
| 113a | -8.8365 | 122a | -2.3464 | 5.16 |
| 114a | -8.7328 | 122a | -2.3464 | 5.74 |
| 115a | -8.6250 | 123a | -1.6685 | 1.46 |
| 116a | -8.1539 | 123a | -1.6685 | 1.17 |
| 117a | -7.8818 | 123a | -1.6685 | 4.31 |
| 119a | -6.9407 | 127a | 0.1957 | 1.2 |
| 120a | -6.4632 | 127a | 0.1957 | 3.09 |
| 120a | -6.4632 | 129a | 0.7372 | 2.6 |
Warning: Σc2i < 50 %
36 triplet∆E (eV): 5.67Osc. strength : 8.67E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 124a | -0.8596 | 1.08 |
| 118a | -7.3738 | 124a | -0.8596 | 1.02 |
| 119a | -6.9407 | 126a | -0.0759 | 1.51 |
| 119a | -6.9407 | 127a | 0.1957 | 1.49 |
| 119a | -6.9407 | 129a | 0.7372 | 1.19 |
| 120a | -6.4632 | 127a | 0.1957 | 2.75 |
| 121a | -6.3526 | 127a | 0.1957 | 33.23 |
| 121a | -6.3526 | 128a | 0.3876 | 5.02 |
| 121a | -6.3526 | 129a | 0.7372 | 16.19 |
| 121a | -6.3526 | 131a | 1.0672 | 24.77 |
37 triplet∆E (eV): 5.70Osc. strength : 5.23E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 111a | -9.6400 | 122a | -2.3464 | 17.03 |
| 112a | -9.2417 | 122a | -2.3464 | 21.7 |
| 113a | -8.8365 | 122a | -2.3464 | 2.18 |
| 114a | -8.7328 | 122a | -2.3464 | 3.31 |
| 115a | -8.6250 | 123a | -1.6685 | 7.36 |
| 116a | -8.1539 | 123a | -1.6685 | 6.16 |
| 117a | -7.8818 | 123a | -1.6685 | 4.84 |
| 118a | -7.3738 | 126a | -0.0759 | 1.2 |
| 119a | -6.9407 | 128a | 0.3876 | 1.27 |
| 121a | -6.3526 | 126a | -0.0759 | 4.83 |
38 triplet∆E (eV): 5.77Osc. strength : 8.77E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 113a | -8.8365 | 124a | -0.8596 | 1.2 |
| 119a | -6.9407 | 124a | -0.8596 | 1.8 |
| 119a | -6.9407 | 126a | -0.0759 | 23.16 |
| 119a | -6.9407 | 127a | 0.1957 | 1.51 |
| 119a | -6.9407 | 128a | 0.3876 | 39.82 |
| 119a | -6.9407 | 130a | 0.8992 | 4.89 |
| 119a | -6.9407 | 131a | 1.0672 | 1.84 |
| 119a | -6.9407 | 132a | 1.3448 | 3.56 |
| 119a | -6.9407 | 133a | 1.4118 | 2.53 |
| 120a | -6.4632 | 127a | 0.1957 | 3.01 |
39 triplet∆E (eV): 5.81Osc. strength : 2.21E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 118a | -7.3738 | 124a | -0.8596 | 1.53 |
| 119a | -6.9407 | 126a | -0.0759 | 6.66 |
| 119a | -6.9407 | 127a | 0.1957 | 2.39 |
| 119a | -6.9407 | 128a | 0.3876 | 6.46 |
| 119a | -6.9407 | 131a | 1.0672 | 7.64 |
| 120a | -6.4632 | 126a | -0.0759 | 3.58 |
| 120a | -6.4632 | 127a | 0.1957 | 20.28 |
| 120a | -6.4632 | 128a | 0.3876 | 5.66 |
| 120a | -6.4632 | 129a | 0.7372 | 14.93 |
| 120a | -6.4632 | 131a | 1.0672 | 13.4 |
40 triplet∆E (eV): 5.88Osc. strength : 2.63E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 110a | -10.2428 | 122a | -2.3464 | 2.08 |
| 111a | -9.6400 | 122a | -2.3464 | 1.61 |
| 112a | -9.2417 | 122a | -2.3464 | 10.12 |
| 112a | -9.2417 | 123a | -1.6685 | 1.41 |
| 114a | -8.7328 | 123a | -1.6685 | 3.24 |
| 115a | -8.6250 | 123a | -1.6685 | 28.84 |
| 115a | -8.6250 | 130a | 0.8992 | 1.17 |
| 116a | -8.1539 | 123a | -1.6685 | 2.21 |
| 116a | -8.1539 | 124a | -0.8596 | 1.6 |
| 117a | -7.8818 | 124a | -0.8596 | 10.06 |
Final results
| Total Energy | -20559.9469237 | Eh |
| Final Single Point Energy | -20559.83751134 | |
| CPCM Dielectric | -0.04088665 | Eh |
| Nuclear Repulsion | 4102.17578057 | Eh |
Report data
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