GENERAL INFO
| Title: | spx_I-3a-muNCR-anti_20250715235050 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100034 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.386692 |
| C1 | H10 | 1.080669 |
| C1 | C2 | 1.381994 |
| C2 | H4 | 1.081568 |
| C2 | C6 | 1.399193 |
| C3 | H5 | 1.080931 |
| C3 | C7 | 1.388784 |
| C6 | C9 | 1.395312 |
| C6 | C11 | 1.460989 |
| C7 | C9 | 1.382089 |
| C7 | H8 | 1.079700 |
| C9 | I13 | 2.114062 |
| C11 | N12 | 1.262698 |
| C11 | H20 | 1.091763 |
| N12 | Cu14 | 1.913589 |
| N12 | Cu17 | 1.936243 |
| I13 | Cu17 | 2.670232 |
| Cu14 | Cl15 | 2.236476 |
| Cu14 | Cl19 | 2.170484 |
| Cl16 | Cu17 | 2.322641 |
| Cu17 | Cl18 | 2.355713 |
| Cl18 | B21 | 1.974548 |
| B21 | N22 | 1.566491 |
| B21 | H27 | 1.197088 |
| B21 | H26 | 1.194772 |
| N22 | H23 | 1.023597 |
| N22 | H24 | 1.016975 |
| N22 | H25 | 1.017680 |
Solvation input
| CPCM Dielectric | -0.05429054331789Eh |
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 | -5827.73396633468474 | Eh |
| Nuclear Repulsion | 3274.68771740050533 | Eh |
| Electronic Energy | -9102.36414742290981 | Eh |
| One Electron Energy | -14715.43203452966372 | Eh |
| Two Electron Energy | 5613.06788710675391 | Eh |
| Potential Energy | -11463.68294229424828 | Eh |
| Kinetic Energy | 5635.94897595956354 | Eh |
| Virial Ratio | 2.03402887272280 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -114.895528274 | 118.346983853 | 3.451455580 |
| y | 90.746247205 | -92.243391602 | -1.497144397 |
| z | 16.910615855 | -18.146650378 | -1.236034523 |
| μ [Debye] | 10.065574095 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.73396633 | Eh |
| Dispersion correction | -0.05678265 | Eh |
| Final Single Point Energy | -5827.79074898 | Eh |
| CPCM Dielectric | -0.05429054 | Eh |
| Nuclear Repulsion | 3274.6877174 | Eh |
| <S^2> | 2.012 | (expected value: 2) |
Report data
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