GENERAL INFO
| Title: | spx_TS-2b_20250715235602 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100062 |
| 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 |
|---|---|---|
| Cu1 | Cl5 | 2.159830 |
| Cu1 | Cl3 | 2.214116 |
| Cu1 | Cl2 | 2.307935 |
| Cl2 | Cu4 | 2.382135 |
| Cu4 | I19 | 2.691940 |
| Cu4 | N7 | 1.937398 |
| Cu4 | Cl25 | 2.406100 |
| H6 | C8 | 1.092348 |
| N7 | H27 | 1.161431 |
| N7 | C8 | 1.269661 |
| C8 | C9 | 1.456243 |
| C9 | C14 | 1.396233 |
| C9 | C10 | 1.399466 |
| C10 | H15 | 1.081372 |
| C10 | C11 | 1.381937 |
| C11 | H16 | 1.080535 |
| C11 | C12 | 1.386443 |
| C12 | H17 | 1.080834 |
| C12 | C13 | 1.388603 |
| C13 | H18 | 1.079593 |
| C13 | C14 | 1.381404 |
| C14 | I19 | 2.107656 |
| N20 | B23 | 1.515109 |
| N20 | H22 | 1.012527 |
| N20 | H21 | 1.012986 |
| B23 | Cl25 | 2.057932 |
| B23 | H26 | 1.206944 |
| B23 | H24 | 1.202405 |
Solvation input
| CPCM Dielectric | -0.05218916206304Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| H | 1.2000 |
| N | 1.8900 |
| C | 1.8500 |
| I | 1.9800 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.69947711619443 | Eh |
| Nuclear Repulsion | 3325.72718621877812 | Eh |
| Electronic Energy | -9153.37149169792065 | Eh |
| One Electron Energy | -14815.37662729074509 | Eh |
| Two Electron Energy | 5662.00513559282444 | Eh |
| Potential Energy | -11463.62869715488705 | Eh |
| Kinetic Energy | 5635.92922003869171 | Eh |
| Virial Ratio | 2.03402637783237 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -120.233600545 | 120.333299784 | 0.099699239 |
| y | -49.653829860 | 55.445902900 | 5.792073039 |
| z | 24.021882095 | -21.596152893 | 2.425729202 |
| μ [Debye] | 15.963262904 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.69947712 | Eh |
| Dispersion correction | -0.05765506 | Eh |
| Final Single Point Energy | -5827.75713218 | Eh |
| CPCM Dielectric | -0.05218916 | Eh |
| Nuclear Repulsion | 3325.72718622 | Eh |
| <S^2> | 2.009 | (expected value: 2) |
Report data
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