GENERAL INFO
| Title: | of_I-2a_irc-b_20250715234951 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100024 |
| 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 |
|---|---|---|
| C1 | C3 | 1.387827 |
| C1 | C2 | 1.380714 |
| C1 | H10 | 1.080175 |
| C2 | H4 | 1.079536 |
| C2 | C6 | 1.399911 |
| C3 | H5 | 1.080732 |
| C3 | C7 | 1.389458 |
| C6 | C11 | 1.406228 |
| C6 | C9 | 1.403226 |
| C7 | H8 | 1.079422 |
| C7 | C9 | 1.379922 |
| C9 | I13 | 2.105300 |
| C11 | N12 | 1.159112 |
| N12 | Cu14 | 2.033964 |
| I13 | Cu17 | 2.795506 |
| Cu14 | Cl15 | 2.294789 |
| Cu14 | Cl16 | 2.331833 |
| Cu14 | Cl19 | 2.214165 |
| Cl15 | Cu17 | 2.466174 |
| Cl16 | Cu17 | 2.377766 |
| Cu17 | Cl18 | 2.455036 |
| Cu17 | H20 | 1.548347 |
| Cl18 | B21 | 1.948405 |
| B21 | N22 | 1.577343 |
| B21 | H27 | 1.198487 |
| B21 | H26 | 1.196750 |
| N22 | H23 | 1.018673 |
| N22 | H24 | 1.016335 |
| N22 | H25 | 1.017804 |
Solvation input
| CPCM Dielectric | -0.05649153715265Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
| Cu | 1.8600 |
| Cl | 2.3800 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.73005099492457 | Eh |
| Nuclear Repulsion | 3253.76056164987449 | Eh |
| Electronic Energy | -9081.43212930310256 | Eh |
| One Electron Energy | -14680.72194288978426 | Eh |
| Two Electron Energy | 5599.28981358668170 | Eh |
| Potential Energy | -11461.71570336316654 | Eh |
| Kinetic Energy | 5633.98565236824197 | Eh |
| Virial Ratio | 2.03438851473561 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.821021919 | 49.566773055 | 3.745751136 |
| y | -5.266479269 | 4.482652023 | -0.783827246 |
| z | 127.512952982 | -128.043173377 | -0.530220395 |
| μ [Debye] | 9.820084644 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.73005099 | Eh |
| Dispersion correction | -0.11134883 | Eh |
| Final Single Point Energy | -5827.92135954 | Eh |
| CPCM Dielectric | -0.05649154 | Eh |
| Nuclear Repulsion | 3253.76056165 | Eh |
| Zero point vibrational energy | 0.16254255 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5827.73330676 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04135504 | Eh |
| Rotational entropy | 0.01691886 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.08054113 | Eh |
| Final Gibbs free energy | -5827.81384789 | Eh |
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