GENERAL INFO
| Title: | spx_I-2b_irc-b_20250715235526 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100055 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.195221 |
| Cu1 | Cl2 | 2.376589 |
| Cu1 | I19 | 2.727596 |
| Cu1 | Cl3 | 2.278372 |
| Cl2 | Cu4 | 2.336856 |
| Cl3 | Cu4 | 2.388175 |
| Cu4 | H6 | 1.544103 |
| Cu4 | N7 | 2.030965 |
| N7 | C8 | 1.160746 |
| C8 | C9 | 1.405231 |
| C9 | C10 | 1.398507 |
| C9 | C14 | 1.404713 |
| C10 | C11 | 1.381822 |
| C10 | H15 | 1.079348 |
| C11 | C12 | 1.387854 |
| C11 | H16 | 1.080120 |
| C12 | C13 | 1.388893 |
| C12 | H17 | 1.080552 |
| C13 | C14 | 1.380125 |
| C13 | H18 | 1.079155 |
| C14 | I19 | 2.099818 |
Solvation input
| CPCM Dielectric | -0.04364750024393Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| H | 1.2000 |
| N | 1.8900 |
| C | 1.8500 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5284.66142087396383 | Eh |
| Nuclear Repulsion | 2476.58835085043984 | Eh |
| Electronic Energy | -7761.20346163093473 | Eh |
| One Electron Energy | -12373.34347222992255 | Eh |
| Two Electron Energy | 4612.14001059898783 | Eh |
| Potential Energy | -10378.49926568880255 | Eh |
| Kinetic Energy | 5093.83784481483872 | Eh |
| Virial Ratio | 2.03746165109150 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.774832358 | 16.827434175 | -0.947398183 |
| y | 68.864018051 | -65.999188356 | 2.864829695 |
| z | -95.209599275 | 99.550624459 | 4.341025184 |
| μ [Debye] | 13.437751193 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.66142087 | Eh |
| Dispersion correction | -0.04120994 | Eh |
| Final Single Point Energy | -5284.70263081 | Eh |
| CPCM Dielectric | -0.0436475 | Eh |
| Nuclear Repulsion | 2476.58835085 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
Report data
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