GENERAL INFO
| Title: | of_1-Cu3Cl6-i_20250715193914 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99971 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H4Cl6Cu3IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl7 | 2.251615 |
| Cu1 | Cl4 | 2.282371 |
| Cu1 | Cl3 | 2.156094 |
| Cl2 | Cu8 | 2.403748 |
| Cl2 | Cu5 | 2.346754 |
| Cl4 | Cu5 | 2.298512 |
| Cu5 | N10 | 1.947309 |
| Cu5 | Cl6 | 2.248854 |
| Cl7 | Cu8 | 2.293994 |
| Cu8 | Cl9 | 2.193673 |
| Cu8 | I19 | 2.674142 |
| N10 | C11 | 1.155018 |
| C11 | C12 | 1.403770 |
| C12 | C14 | 1.404284 |
| C12 | C13 | 1.397359 |
| C13 | H18 | 1.079357 |
| C13 | C15 | 1.382506 |
| C14 | C16 | 1.379567 |
| C14 | I19 | 2.100766 |
| C15 | H20 | 1.079989 |
| C15 | C17 | 1.387295 |
| C16 | H21 | 1.079126 |
| C16 | C17 | 1.389634 |
| C17 | H22 | 1.080406 |
Solvation input
| CPCM Dielectric | -0.05775797865794Eh |
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 | -8305.92806791165640 | Eh |
| Nuclear Repulsion | 4600.24311778403444 | Eh |
| Electronic Energy | -12901.59382667637510 | Eh |
| One Electron Energy | -20815.69922142857104 | Eh |
| Two Electron Energy | 7914.10539475219593 | Eh |
| Potential Energy | -16415.63910045996090 | Eh |
| Kinetic Energy | 8109.71103254830450 | Eh |
| Virial Ratio | 2.02419531775865 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.378205552 | 46.184315509 | 6.806109957 |
| y | -100.360772534 | 103.474216057 | 3.113443523 |
| z | 112.001422501 | -116.186089988 | -4.184667488 |
| μ [Debye] | 21.795544403 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -8305.92806791 | Eh |
| Dispersion correction | -0.11659707 | Eh |
| Final Single Point Energy | -8306.16506677 | Eh |
| CPCM Dielectric | -0.05775798 | Eh |
| Nuclear Repulsion | 4600.24311778 | Eh |
| Zero point vibrational energy | 0.09634067 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Total enthalpy | -8306.04202905 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04405842 | Eh |
| Rotational entropy | 0.01732997 | Eh |
| Translational entropy | 0.02148331 | Eh |
| Final entropy | 0.08418061 | Eh |
| Final Gibbs free energy | -8306.12620966 | Eh |
Report data
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