GENERAL INFO
| Title: | of_I-1e-sing_20250719144426 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100704 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H4Cl4Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.187960 |
| Cu1 | Cl2 | 2.395651 |
| Cu1 | I18 | 2.703262 |
| Cu1 | Cl3 | 2.270419 |
| Cl2 | Cu4 | 2.284651 |
| Cl3 | Cu4 | 2.367117 |
| Cu4 | Cl19 | 2.201854 |
| Cu4 | N6 | 2.039683 |
| N6 | C7 | 1.159382 |
| C7 | C8 | 1.405048 |
| C8 | C9 | 1.397731 |
| C8 | C13 | 1.404470 |
| C9 | C10 | 1.382197 |
| C9 | H14 | 1.079226 |
| C10 | C11 | 1.387896 |
| C10 | H15 | 1.080025 |
| C11 | C12 | 1.389171 |
| C11 | H16 | 1.080404 |
| C12 | C13 | 1.380080 |
| C12 | H17 | 1.079167 |
| C13 | I18 | 2.099680 |
Solvation input
| CPCM Dielectric | -0.05988913766511Eh |
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 | -5744.55211419458828 | Eh |
| Nuclear Repulsion | 2796.90730652946104 | Eh |
| Electronic Energy | -8537.51319672932732 | Eh |
| One Electron Energy | -13652.77214662912957 | Eh |
| Two Electron Energy | 5115.25894989980225 | Eh |
| Potential Energy | -11295.44607506751163 | Eh |
| Kinetic Energy | 5550.89396087292334 | Eh |
| Virial Ratio | 2.03488774144971 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.340408282 | 30.247519076 | 0.907110794 |
| y | 63.723533336 | -60.201906206 | 3.521627130 |
| z | -102.158545814 | 107.551155120 | 5.392609306 |
| μ [Debye] | 16.532426080 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5744.55211419 | Eh |
| Dispersion correction | -0.09185423 | Eh |
| Final Single Point Energy | -5744.71723091 | Eh |
| CPCM Dielectric | -0.05988914 | Eh |
| Nuclear Repulsion | 2796.90730653 | Eh |
| Zero point vibrational energy | 0.09328117 | Eh |
| <S^2> | 0.954 | (expected value: 0) |
| Total enthalpy | -5744.60334535 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0317392 | Eh |
| Rotational entropy | 0.01659152 | Eh |
| Translational entropy | 0.02114476 | Eh |
| Final entropy | 0.06947548 | Eh |
| Final Gibbs free energy | -5744.67282084 | Eh |
Report data
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