GENERAL INFO
| Title: | S11_trip |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/237104 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Katzenburg, Felix |
| Formula: | C15H13Cl3N2O7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | UKS ( D3 ) |
| Calculation type: | Single point |
| Method: | UKS ( D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C6 | 1.779189 |
| H2 | C5 | 1.097700 |
| Cl3 | C6 | 1.777682 |
| H4 | C10 | 1.097934 |
| C5 | C6 | 1.528102 |
| C5 | O9 | 1.405656 |
| C5 | H12 | 1.097191 |
| C6 | Cl19 | 1.783141 |
| O7 | C8 | 1.204501 |
| C8 | N14 | 1.357357 |
| C8 | O9 | 1.353072 |
| C10 | C20 | 1.524204 |
| C10 | H11 | 1.097558 |
| C10 | H15 | 1.097267 |
| O13 | C22 | 1.215069 |
| N14 | O16 | 1.366664 |
| N14 | H21 | 1.017781 |
| O16 | C20 | 1.430567 |
| H17 | C24 | 1.091189 |
| O18 | C23 | 1.191216 |
| C20 | C23 | 1.523390 |
| C20 | C30 | 1.522606 |
| C22 | C26 | 1.447231 |
| C22 | N27 | 1.408344 |
| C23 | O25 | 1.374773 |
| C24 | C26 | 1.397201 |
| C24 | C29 | 1.373472 |
| O25 | N27 | 1.350754 |
| C26 | C33 | 1.500667 |
| N27 | C34 | 1.408621 |
| H28 | C29 | 1.090983 |
| C29 | C36 | 1.493741 |
| C30 | H35 | 1.098683 |
| C30 | H31 | 1.098245 |
| C30 | H32 | 1.096673 |
| C33 | C34 | 1.446833 |
| C33 | C37 | 1.397210 |
| C34 | O38 | 1.215375 |
| C36 | C37 | 1.373460 |
| C36 | H39 | 1.091005 |
| C37 | H40 | 1.091204 |
Solvation input
| CPCM Dielectric | -0.03263794Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.1000 |
| H | 1.3200 |
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2594.11314676 | Eh |
| Nuclear Repulsion | 3010.16126522 | Eh |
| Electronic Energy | -5604.27441198 | Eh |
| One Electron Energy | -9556.52306588 | Eh |
| Two Electron Energy | 3952.24865390 | Eh |
| Potential Energy | -5175.13940780 | Eh |
| Kinetic Energy | 2581.02626103 | Eh |
| Virial Ratio | 2.00507042 | |
| Dispersion correction | -0.045765522 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.32726 | -6.72157 | -1.39431 |
| y | -19.54474 | 16.32728 | -3.21745 |
| z | -32.73783 | 32.33403 | -0.40380 |
| μ [Debye] | 8.97192 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2594.11314676 | Eh |
| CPCM Dielectric | -0.03263794 | Eh |
| Nuclear Repulsion | 3010.16126522 | Eh |
| Zero point vibrational energy | 0.27635919 | Eh |
| <S^2> | 2.062 | (expected value: 2) |
| Dispersion correction | -0.045765522 | Eh |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C6 | 1.779189 |
| H2 | C5 | 1.097700 |
| Cl3 | C6 | 1.777682 |
| H4 | C10 | 1.097934 |
| C5 | C6 | 1.528102 |
| C5 | O9 | 1.405656 |
| C5 | H12 | 1.097191 |
| C6 | Cl19 | 1.783141 |
| O7 | C8 | 1.204501 |
| C8 | N14 | 1.357357 |
| C8 | O9 | 1.353072 |
| C10 | C20 | 1.524204 |
| C10 | H11 | 1.097558 |
| C10 | H15 | 1.097267 |
| O13 | C22 | 1.215069 |
| N14 | O16 | 1.366664 |
| N14 | H21 | 1.017781 |
| O16 | C20 | 1.430567 |
| H17 | C24 | 1.091189 |
| O18 | C23 | 1.191216 |
| C20 | C23 | 1.523390 |
| C20 | C30 | 1.522606 |
| C22 | C26 | 1.447231 |
| C22 | N27 | 1.408344 |
| C23 | O25 | 1.374773 |
| C24 | C26 | 1.397201 |
| C24 | C29 | 1.373472 |
| O25 | N27 | 1.350754 |
| C26 | C33 | 1.500667 |
| N27 | C34 | 1.408621 |
| H28 | C29 | 1.090983 |
| C29 | C36 | 1.493741 |
| C30 | H35 | 1.098683 |
| C30 | H31 | 1.098245 |
| C30 | H32 | 1.096673 |
| C33 | C34 | 1.446833 |
| C33 | C37 | 1.397210 |
| C34 | O38 | 1.215375 |
| C36 | C37 | 1.373460 |
| C36 | H39 | 1.091005 |
| C37 | H40 | 1.091204 |
Solvation input
| CPCM Dielectric | -0.03731384Eh |
Parameters: |
|
| Epsilon | 20.7000 |
| Refrac | 1.3590 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.1000 |
| H | 1.3200 |
| C | 2.0400 |
| O | 1.8240 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2595.99533170 | Eh |
| Nuclear Repulsion | 2991.77002149 | Eh |
| Electronic Energy | -5587.76535320 | Eh |
| One Electron Energy | -9522.41726532 | Eh |
| Two Electron Energy | 3934.65191212 | Eh |
| Potential Energy | -5184.92479096 | Eh |
| Kinetic Energy | 2588.92945925 | Eh |
| Virial Ratio | 2.00272926 | |
| Dispersion correction | -0.045765522 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.32726 | -6.75288 | -1.42561 |
| y | -19.54474 | 16.13341 | -3.41133 |
| z | -32.73783 | 32.20592 | -0.53191 |
| μ [Debye] | 9.49438 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2595.9953317 | Eh |
| CPCM Dielectric | -0.03731384 | Eh |
| Nuclear Repulsion | 2991.77002149 | Eh |
| <S^2> | 2.059 | (expected value: 2) |
| Dispersion correction | -0.045765522 | Eh |
Report data
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