GENERAL INFO
| Title: | of_I-2f_new3_20250715230935 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100017 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl2 | 2.264748 |
| Cu1 | I19 | 2.423976 |
| Cu1 | Cl3 | 2.260700 |
| Cl2 | Cu4 | 2.369175 |
| Cl3 | Cu4 | 2.375351 |
| Cu4 | N7 | 2.007680 |
| Cu4 | H6 | 1.544588 |
| Cl5 | C14 | 1.743313 |
| N7 | C8 | 1.160907 |
| C8 | C9 | 1.402345 |
| C9 | C14 | 1.401583 |
| C9 | C10 | 1.400871 |
| C10 | C11 | 1.379356 |
| C10 | H15 | 1.079313 |
| C11 | H16 | 1.079952 |
| C11 | C12 | 1.389054 |
| C12 | H17 | 1.080526 |
| C12 | C13 | 1.387818 |
| C13 | H18 | 1.079264 |
| C13 | C14 | 1.379122 |
Solvation input
| CPCM Dielectric | -0.02103227992394Eh |
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 | -5284.95744965268113 | Eh |
| Nuclear Repulsion | 2404.15799262941800 | Eh |
| Electronic Energy | -7687.67575449104243 | Eh |
| One Electron Energy | -12235.13539916545051 | Eh |
| Two Electron Energy | 4547.45964467440808 | Eh |
| Potential Energy | -10377.20438816111709 | Eh |
| Kinetic Energy | 5092.24693850843505 | Eh |
| Virial Ratio | 2.03784390534696 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.358516565 | 41.227416933 | 0.868900367 |
| y | 88.311774910 | -85.115680169 | 3.196094741 |
| z | -121.110561816 | 123.576808144 | 2.466246328 |
| μ [Debye] | 10.496234858 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.95744965 | Eh |
| Dispersion correction | -0.08035827 | Eh |
| Final Single Point Energy | -5285.096915 | Eh |
| CPCM Dielectric | -0.02103228 | Eh |
| Nuclear Repulsion | 2404.15799263 | Eh |
| Zero point vibrational energy | 0.09789537 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5284.98049234 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02763708 | Eh |
| Rotational entropy | 0.01647261 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06619022 | Eh |
| Final Gibbs free energy | -5285.04668255 | Eh |
Report data
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