GENERAL INFO
| Title: | NEB-TS_TS-0_5_20250715230605 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99999 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | H6BCl4Cu2N |
| Calculation type: | Single point |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl2 | 2.216783 |
| Cu1 | Cl5 | 2.160942 |
| Cu1 | Cl3 | 2.286948 |
| Cl2 | Cu4 | 2.428606 |
| Cl3 | Cu4 | 2.283362 |
| Cu4 | Cl6 | 2.230315 |
| Cu4 | H14 | 1.573523 |
| B7 | H11 | 1.178525 |
| B7 | H12 | 1.179189 |
| B7 | N8 | 1.532994 |
| N8 | H13 | 1.017078 |
| N8 | H9 | 1.018608 |
| N8 | H10 | 1.024347 |
Solvation input
| CPCM Dielectric | -0.04710645669350Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| B | 1.9200 |
| N | 1.8900 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5205.94618054260627 | Eh |
| Nuclear Repulsion | 1408.38670997186114 | Eh |
| Electronic Energy | -6614.28498187108744 | Eh |
| One Electron Energy | -10040.84901994072789 | Eh |
| Two Electron Energy | 3426.56403806964090 | Eh |
| Potential Energy | -10405.19007700873044 | Eh |
| Kinetic Energy | 5199.24389646612326 | Eh |
| Virial Ratio | 2.00128908822320 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:All
Homo/Lumo range:
Final results
| Total Energy | -5205.94618054 | Eh |
| Dispersion correction | -0.04389893 | Eh |
| Final Single Point Energy | -5206.0414776 | Eh |
| CPCM Dielectric | -0.04710646 | Eh |
| Nuclear Repulsion | 1408.38670997 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
This HTML file
