GENERAL INFO
| Title: | of_1-Cu2Cl4-i_20250715193856 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99970 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H4Cl4Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.188007 |
| Cu1 | Cl2 | 2.396343 |
| Cu1 | I18 | 2.705666 |
| Cu1 | Cl3 | 2.271683 |
| Cl2 | Cu4 | 2.283218 |
| Cl3 | Cu4 | 2.372380 |
| Cu4 | Cl19 | 2.202488 |
| Cu4 | N6 | 2.036298 |
| N6 | C7 | 1.160099 |
| C7 | C8 | 1.403787 |
| C8 | C9 | 1.398076 |
| C8 | C13 | 1.405772 |
| C9 | C10 | 1.381730 |
| C9 | H14 | 1.079188 |
| C10 | C11 | 1.388433 |
| C10 | H15 | 1.080031 |
| C11 | C12 | 1.388737 |
| C11 | H16 | 1.080415 |
| C12 | C13 | 1.380202 |
| C12 | H17 | 1.079100 |
| C13 | I18 | 2.097768 |
Solvation input
| CPCM Dielectric | -0.06094947152595Eh |
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 | -5744.55321914958131 | Eh |
| Nuclear Repulsion | 2796.90730652946104 | Eh |
| Electronic Energy | -8541.39515698448304 | Eh |
| One Electron Energy | -13652.71309925545211 | Eh |
| Two Electron Energy | 5111.31794227096907 | Eh |
| Potential Energy | -11295.45993546324826 | Eh |
| Kinetic Energy | 5550.90671631366695 | Eh |
| Virial Ratio | 2.03488556243736 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.536990296 | 30.441328703 | 0.904338406 |
| y | 64.541906291 | -60.968430646 | 3.573475645 |
| z | -103.444560355 | 108.904985726 | 5.460425371 |
| μ [Debye] | 16.745762108 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5744.55321915 | Eh |
| Dispersion correction | -0.09169997 | Eh |
| Final Single Point Energy | -5744.71808605 | Eh |
| CPCM Dielectric | -0.06094947 | Eh |
| Nuclear Repulsion | 2796.90730653 | Eh |
| Zero point vibrational energy | 0.09315742 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5744.60423149 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03214892 | Eh |
| Rotational entropy | 0.01659811 | Eh |
| Translational entropy | 0.02114476 | Eh |
| Final entropy | 0.07092908 | Eh |
| Final Gibbs free energy | -5744.67516057 | Eh |
Report data
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