GENERAL INFO
| Title: | of_1-Cu4Cl8_20250715194030 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99972 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H4Cl8Cu4IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
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 | -0.05759886957145Eh |
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 | -10867.38948060982148 | Eh |
| Nuclear Repulsion | 6946.17863018145636 | Eh |
| Electronic Energy | -17811.04439665943937 | Eh |
| One Electron Energy | -29067.51408388301206 | Eh |
| Two Electron Energy | 11256.46968722357269 | Eh |
| Potential Energy | -21535.06511214699276 | Eh |
| Kinetic Energy | 10667.67563153717128 | Eh |
| Virial Ratio | 2.01872140248455 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.844521315 | 33.814470054 | -2.030051261 |
| y | 180.390498507 | -187.611482844 | -7.220984337 |
| z | -135.102127157 | 136.691177889 | 1.589050732 |
| μ [Debye] | 19.488945916 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -10867.38948061 | Eh |
| Dispersion correction | -0.15873558 | Eh |
| Final Single Point Energy | -10867.62184671 | Eh |
| CPCM Dielectric | -0.05759887 | Eh |
| Nuclear Repulsion | 6946.17863018 | Eh |
| Zero point vibrational energy | 0.09931525 | Eh |
| <S^2> | 6.008 | (expected value: 6) |
| Total enthalpy | -10867.49001231 | Eh |
| Electronic entropy | 0.0015196 | Eh |
| Vibrational entropy | 0.05513796 | Eh |
| Rotational entropy | 0.01767585 | Eh |
| Translational entropy | 0.02175634 | Eh |
| Final entropy | 0.09608975 | Eh |
| Final Gibbs free energy | -10867.58610206 | Eh |
Report data
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