GENERAL INFO
| Title: | spx_I-2e_in_20250718145004 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100703 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H6Cl4Cu2IN |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.199370 |
| Cu1 | Cl2 | 2.356604 |
| Cu1 | Cl3 | 2.239367 |
| Cu1 | I18 | 2.754300 |
| Cl2 | Cu4 | 2.344066 |
| Cu4 | N6 | 1.937849 |
| Cu4 | Cl19 | 2.174222 |
| N6 | C7 | 1.271823 |
| N6 | H20 | 1.018454 |
| C7 | C8 | 1.468411 |
| C7 | H21 | 1.087891 |
| C8 | C9 | 1.389287 |
| C8 | C13 | 1.389930 |
| C9 | C10 | 1.386389 |
| C9 | H14 | 1.080516 |
| C10 | C11 | 1.388398 |
| C10 | H15 | 1.080781 |
| C11 | C12 | 1.386217 |
| C11 | H16 | 1.080826 |
| C12 | H17 | 1.079352 |
| C12 | C13 | 1.383400 |
| C13 | I18 | 2.106345 |
Solvation input
| CPCM Dielectric | -0.06517878640512Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5745.62119721720956 | Eh |
| Nuclear Repulsion | 2957.79774623051799 | Eh |
| Electronic Energy | -8703.34922194352112 | Eh |
| One Electron Energy | -13970.70648309490025 | Eh |
| Two Electron Energy | 5267.35726115138004 | Eh |
| Potential Energy | -11299.82384379502764 | Eh |
| Kinetic Energy | 5554.20264657781718 | Eh |
| Virial Ratio | 2.03446373184769 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.950499358 | -6.730711421 | -2.780212063 |
| y | 52.094044908 | -47.766678949 | 4.327365959 |
| z | -147.212828044 | 151.709375890 | 4.496547846 |
| μ [Debye] | 17.365265144 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5745.62119722 | Eh |
| Dispersion correction | -0.04901583 | Eh |
| Final Single Point Energy | -5745.67021304 | Eh |
| CPCM Dielectric | -0.06517879 | Eh |
| Nuclear Repulsion | 2957.79774623 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
Report data
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