GENERAL INFO
| Title: | spx_1-Cu4Cl8_20250715194306 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99980 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H4Cl8Cu4IN |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 5 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl3 | 2.342548 |
| Cu1 | N13 | 1.947639 |
| Cu1 | Cl4 | 2.278522 |
| Cu1 | Cl7 | 2.449163 |
| Cl2 | Cu11 | 2.336743 |
| Cl2 | Cu5 | 2.306369 |
| Cl3 | Cu11 | 2.320848 |
| Cl4 | Cu5 | 2.310810 |
| Cu5 | Cl6 | 2.277360 |
| Cu5 | Cl7 | 2.440258 |
| Cl6 | Cu8 | 2.321418 |
| Cl7 | Cu8 | 2.434474 |
| Cu8 | Cl10 | 2.305098 |
| Cu8 | Cl9 | 2.201184 |
| Cl10 | Cu11 | 2.293270 |
| Cu11 | Cl12 | 2.269667 |
| N13 | C14 | 1.158521 |
| C14 | C15 | 1.402046 |
| C15 | C16 | 1.394365 |
| C15 | C17 | 1.408688 |
| C16 | H21 | 1.078077 |
| C16 | C18 | 1.385382 |
| C17 | C19 | 1.384384 |
| C17 | I22 | 2.073395 |
| C18 | C20 | 1.387264 |
| C18 | H23 | 1.079847 |
| C19 | H24 | 1.078895 |
| C19 | C20 | 1.388253 |
| C20 | H25 | 1.080209 |
Solvation input
| CPCM Dielectric | -0.09903133950555Eh |
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 | -10866.86679622029442 | Eh |
| Nuclear Repulsion | 6951.02442325725860 | Eh |
| Electronic Energy | -17817.78584015015804 | Eh |
| One Electron Energy | -29066.11358771463347 | Eh |
| Two Electron Energy | 11248.32774756447361 | Eh |
| Potential Energy | -21536.23781169547874 | Eh |
| Kinetic Energy | 10669.37101547518250 | Eh |
| Virial Ratio | 2.01851053641856 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.844518777 | 36.662292995 | 0.817774218 |
| y | 180.390467387 | -189.934234662 | -9.543767275 |
| z | -135.102128371 | 137.135152107 | 2.033023736 |
| μ [Debye] | 24.889567654 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -10866.86679622 | Eh |
| Dispersion correction | -0.07110136 | Eh |
| Final Single Point Energy | -10866.93789758 | Eh |
| CPCM Dielectric | -0.09903134 | Eh |
| Nuclear Repulsion | 6951.02442326 | Eh |
| <S^2> | 6.021 | (expected value: 6) |
Report data
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