GENERAL INFO
| Title: | spx_TS-2a-muNCR_new_20250715235111 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100038 |
| 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 | H10 | 1.080316 |
| C1 | C3 | 1.387741 |
| C1 | C2 | 1.380111 |
| C2 | C6 | 1.402171 |
| C2 | H4 | 1.081155 |
| C3 | H5 | 1.080755 |
| C3 | C7 | 1.390608 |
| C6 | C11 | 1.441922 |
| C6 | C9 | 1.402678 |
| C7 | C9 | 1.379229 |
| C7 | H8 | 1.079821 |
| C9 | I13 | 2.122260 |
| C11 | H20 | 1.086214 |
| C11 | N12 | 1.293149 |
| N12 | Cu14 | 1.961625 |
| N12 | H23 | 1.105992 |
| N12 | Cu17 | 2.188962 |
| I13 | Cu17 | 2.672259 |
| Cu14 | Cl19 | 2.166802 |
| Cu14 | Cl15 | 2.247192 |
| Cl15 | Cu17 | 2.440433 |
| Cl16 | Cu17 | 2.235698 |
| Cu17 | Cl18 | 2.431399 |
| B21 | H26 | 1.194571 |
| B21 | H27 | 1.196472 |
| B21 | N22 | 1.469140 |
| N22 | H25 | 1.010403 |
| N22 | H24 | 1.010278 |
Solvation input
| CPCM Dielectric | -0.07401084442114Eh |
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 | -5827.68389772637693 | Eh |
| Nuclear Repulsion | 3338.54195087270864 | Eh |
| Electronic Energy | -9166.14796942181601 | Eh |
| One Electron Energy | -14839.42532968847081 | Eh |
| Two Electron Energy | 5673.27736026665480 | Eh |
| Potential Energy | -11463.59579379203569 | Eh |
| Kinetic Energy | 5635.91189606565968 | Eh |
| Virial Ratio | 2.03402679197214 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -83.938325256 | 89.028060300 | 5.089735045 |
| y | 70.163892899 | -64.086947709 | 6.076945191 |
| z | 94.091148276 | -97.115486772 | -3.024338496 |
| μ [Debye] | 21.565068571 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.68389773 | Eh |
| Dispersion correction | -0.06080953 | Eh |
| Final Single Point Energy | -5827.74470726 | Eh |
| CPCM Dielectric | -0.07401084 | Eh |
| Nuclear Repulsion | 3338.54195087 | Eh |
| <S^2> | 2.008 | (expected value: 2) |
Report data
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