GENERAL INFO
| Title: | spx_I-4a-i_20250715235100 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100036 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H6Cl4Cu2IN |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.381492 |
| C1 | H10 | 1.080402 |
| C1 | C3 | 1.386236 |
| C2 | C6 | 1.399787 |
| C2 | H4 | 1.081059 |
| C3 | H5 | 1.080758 |
| C3 | C7 | 1.388497 |
| C6 | C9 | 1.400784 |
| C6 | C11 | 1.454693 |
| C7 | H8 | 1.079374 |
| C7 | C9 | 1.383133 |
| C9 | I13 | 2.122530 |
| C11 | H20 | 1.084109 |
| C11 | N12 | 1.277189 |
| N12 | H21 | 1.017985 |
| N12 | Cu14 | 1.957449 |
| I13 | Cu17 | 2.767456 |
| Cu14 | Cl19 | 2.178304 |
| Cu14 | Cl15 | 2.263595 |
| Cl15 | Cu17 | 2.419103 |
| Cl16 | Cu17 | 2.194504 |
| Cu17 | Cl18 | 2.247835 |
Solvation input
| CPCM Dielectric | -0.05458532823927Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5745.62132111167739 | Eh |
| Nuclear Repulsion | 2887.18627761141033 | Eh |
| Electronic Energy | -8632.74794222547644 | Eh |
| One Electron Energy | -13828.29850871174131 | Eh |
| Two Electron Energy | 5195.55056648626487 | Eh |
| Potential Energy | -11299.80083605042091 | Eh |
| Kinetic Energy | 5554.17951493874261 | Eh |
| Virial Ratio | 2.03446806241282 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.627749709 | 9.131950565 | 2.504200856 |
| y | 51.294117950 | -47.427671111 | 3.866446839 |
| z | 120.411685102 | -123.898984773 | -3.487299672 |
| μ [Debye] | 14.685718763 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5745.62132111 | Eh |
| Dispersion correction | -0.04725672 | Eh |
| Final Single Point Energy | -5745.66857784 | Eh |
| CPCM Dielectric | -0.05458533 | Eh |
| Nuclear Repulsion | 2887.18627761 | Eh |
| <S^2> | 2.007 | (expected value: 2) |
Report data
This HTML file
