GENERAL INFO
| Title: | of_I-2e_in_20250718144924 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100702 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H6Cl4Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
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 | -0.06082139903795Eh |
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 | -5745.77500803977182 | Eh |
| Nuclear Repulsion | 2931.48215180177431 | Eh |
| Electronic Energy | -8677.19161083401559 | Eh |
| One Electron Energy | -13925.59142532497572 | Eh |
| Two Electron Energy | 5248.39981449096013 | Eh |
| Potential Energy | -11298.20080674765632 | Eh |
| Kinetic Energy | 5552.42579870788541 | Eh |
| Virial Ratio | 2.03482247513814 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.950486209 | -6.292006826 | -2.341520617 |
| y | 52.094055477 | -47.725444675 | 4.368610802 |
| z | -147.212799183 | 151.963475814 | 4.750676631 |
| μ [Debye] | 17.450958025 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5745.77500804 | Eh |
| Dispersion correction | -0.1006956 | Eh |
| Final Single Point Energy | -5745.93932906 | Eh |
| CPCM Dielectric | -0.0608214 | Eh |
| Nuclear Repulsion | 2931.4821518 | Eh |
| Zero point vibrational energy | 0.11695212 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -5745.80150816 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03212009 | Eh |
| Rotational entropy | 0.01653806 | Eh |
| Translational entropy | 0.02115048 | Eh |
| Final entropy | 0.07084593 | Eh |
| Final Gibbs free energy | -5745.87235409 | Eh |
Report data
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