GENERAL INFO
| Title: | of_I-3a-muNCR-syn_20250715235009 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100027 |
| 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 | H10 | 1.080598 |
| C1 | C3 | 1.386706 |
| C1 | C2 | 1.381216 |
| C2 | C6 | 1.400473 |
| C2 | H4 | 1.081553 |
| C3 | H5 | 1.080874 |
| C3 | C7 | 1.388123 |
| C6 | C9 | 1.397267 |
| C6 | C11 | 1.459722 |
| C7 | C9 | 1.382629 |
| C7 | H8 | 1.079817 |
| C9 | I13 | 2.108885 |
| C11 | N12 | 1.264837 |
| C11 | H20 | 1.091651 |
| N12 | Cu17 | 1.912339 |
| N12 | Cu14 | 1.937635 |
| I13 | Cu17 | 2.658851 |
| Cu14 | Cl15 | 2.242813 |
| Cu14 | Cl19 | 2.183903 |
| Cl16 | Cu17 | 2.210265 |
| Cl18 | B21 | 1.939604 |
| B21 | H26 | 1.199427 |
| B21 | H27 | 1.199695 |
| B21 | N22 | 1.577582 |
| N22 | H24 | 1.021950 |
| N22 | H23 | 1.016451 |
| N22 | H25 | 1.017193 |
Solvation input
| CPCM Dielectric | -0.07466476289151Eh |
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 | -5827.78321854185469 | Eh |
| Nuclear Repulsion | 3314.84644281906913 | Eh |
| Electronic Energy | -9142.55121277647231 | Eh |
| One Electron Energy | -14799.92908414975500 | Eh |
| Two Electron Energy | 5657.37787137328269 | Eh |
| Potential Energy | -11461.77187816902733 | Eh |
| Kinetic Energy | 5633.98865962717355 | Eh |
| Virial Ratio | 2.03439739953745 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.849341358 | 58.123090794 | 2.273749437 |
| y | 50.683444273 | -44.085908359 | 6.597535914 |
| z | 113.180117882 | -117.746306459 | -4.566188577 |
| μ [Debye] | 21.197360160 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.78321854 | Eh |
| Dispersion correction | -0.11526668 | Eh |
| Final Single Point Energy | -5827.97539654 | Eh |
| CPCM Dielectric | -0.07466476 | Eh |
| Nuclear Repulsion | 3314.84644282 | Eh |
| Zero point vibrational energy | 0.16817933 | Eh |
| <S^2> | 2.01 | (expected value: 2) |
| Total enthalpy | -5827.78262335 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03934121 | Eh |
| Rotational entropy | 0.01682269 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.07843112 | Eh |
| Final Gibbs free energy | -5827.86105448 | Eh |
Report data
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