GENERAL INFO
| Title: | of_I-1a_20250715234943 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100023 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | H6BCl4Cu2N |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl2 | 2.220802 |
| Cu1 | Cl3 | 2.276792 |
| Cu1 | Cl6 | 2.150330 |
| Cl2 | Cu4 | 2.383932 |
| Cl3 | Cu4 | 2.297463 |
| Cu4 | H7 | 1.560182 |
| Cu4 | Cl5 | 2.332483 |
| Cl5 | B8 | 1.972484 |
| B8 | H13 | 1.194850 |
| B8 | N9 | 1.574704 |
| B8 | H14 | 1.196093 |
| N9 | H10 | 1.017191 |
| N9 | H11 | 1.016771 |
| N9 | H12 | 1.018455 |
Solvation input
| CPCM Dielectric | -0.03666324297457Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| H | 1.2000 |
| B | 1.9200 |
| N | 1.8900 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5205.99273723869919 | Eh |
| Nuclear Repulsion | 1510.10044254540753 | Eh |
| Electronic Energy | -6716.05581295765842 | Eh |
| One Electron Energy | -10243.03482254891969 | Eh |
| Two Electron Energy | 3526.97900959126173 | Eh |
| Potential Energy | -10405.17302069736070 | Eh |
| Kinetic Energy | 5199.18028345866151 | Eh |
| Virial Ratio | 2.00131029381722 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.355518304 | 6.894776539 | -2.460741764 |
| y | -13.424682795 | 12.332895300 | -1.091787496 |
| z | 8.292020088 | -6.584646895 | 1.707373192 |
| μ [Debye] | 8.102864998 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5205.99273724 | Eh |
| Dispersion correction | -0.0469029 | Eh |
| Final Single Point Energy | -5206.0709087 | Eh |
| CPCM Dielectric | -0.03666324 | Eh |
| Nuclear Repulsion | 1510.10044255 | Eh |
| Zero point vibrational energy | 0.07403046 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5205.98085589 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0230101 | Eh |
| Rotational entropy | 0.01533631 | Eh |
| Translational entropy | 0.02042612 | Eh |
| Final entropy | 0.05980982 | Eh |
| Final Gibbs free energy | -5206.04066571 | Eh |
Report data
This HTML file
