GENERAL INFO
| Title: | of_I-2e_20250715195652 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99990 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | H20 | 1.545552 |
| Cu1 | Cl5 | 2.460168 |
| Cu1 | Cl3 | 2.375815 |
| Cu1 | I18 | 2.787622 |
| Cu1 | Cl2 | 2.498245 |
| Cl2 | Cu4 | 2.302258 |
| Cl3 | Cu4 | 2.318317 |
| Cu4 | Cl19 | 2.216238 |
| Cu4 | N6 | 2.033479 |
| Cl5 | B21 | 1.947658 |
| N6 | C7 | 1.159472 |
| C7 | C8 | 1.405377 |
| C8 | C13 | 1.403193 |
| C8 | C9 | 1.399728 |
| C9 | H14 | 1.079451 |
| C9 | C10 | 1.380669 |
| C10 | C11 | 1.387862 |
| C10 | H15 | 1.080168 |
| C11 | C12 | 1.389580 |
| C11 | H16 | 1.080648 |
| C12 | H17 | 1.079306 |
| C12 | C13 | 1.379654 |
| C13 | I18 | 2.104609 |
| B21 | H23 | 1.196938 |
| B21 | H22 | 1.198221 |
| B21 | N24 | 1.577690 |
| N24 | H25 | 1.016275 |
| N24 | H26 | 1.017947 |
| N24 | H27 | 1.019552 |
Solvation input
| CPCM Dielectric | -0.06090834605022Eh |
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 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.64289832124359 | Eh |
| Nuclear Repulsion | 3276.80210596041888 | Eh |
| Electronic Energy | -9104.38233867166855 | Eh |
| One Electron Energy | -14728.06697794693537 | Eh |
| Two Electron Energy | 5623.68463927526773 | Eh |
| Potential Energy | -11461.96455755964053 | Eh |
| Kinetic Energy | 5634.32165923839602 | Eh |
| Virial Ratio | 2.03431136004915 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.749908332 | 4.416450069 | 1.666541737 |
| y | 30.600558000 | -28.379526578 | 2.221031422 |
| z | -140.657771984 | 143.008651768 | 2.350879784 |
| μ [Debye] | 9.247736617 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.64289832 | Eh |
| Dispersion correction | -0.11174898 | Eh |
| Final Single Point Energy | -5827.92172748 | Eh |
| CPCM Dielectric | -0.06090835 | Eh |
| Nuclear Repulsion | 3276.80210596 | Eh |
| Zero point vibrational energy | 0.16241638 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5827.73377742 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04130224 | Eh |
| Rotational entropy | 0.01691928 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.08048874 | Eh |
| Final Gibbs free energy | -5827.81426616 | Eh |
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