GENERAL INFO
| Title: | irc_TS-1b_20250715235352 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100039 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Single point |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.147305 |
| Cu1 | Cl2 | 2.273360 |
| Cu1 | Cl3 | 2.225268 |
| Cl2 | Cu4 | 2.350794 |
| Cl3 | Cu4 | 2.394962 |
| Cu4 | I19 | 2.711120 |
| Cu4 | C8 | 2.156579 |
| Cu4 | H6 | 1.563374 |
| N7 | C8 | 1.194815 |
| C8 | C9 | 1.442646 |
| C9 | C10 | 1.398176 |
| C9 | C14 | 1.395932 |
| C10 | C11 | 1.381611 |
| C10 | H15 | 1.079957 |
| C11 | H16 | 1.080613 |
| C11 | C12 | 1.387968 |
| C12 | C13 | 1.388172 |
| C12 | H17 | 1.080775 |
| C13 | C14 | 1.381913 |
| C13 | H18 | 1.079556 |
| C14 | I19 | 2.113295 |
Solvation input
| CPCM Dielectric | -0.03454790036601Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5284.93095142011134 | Eh |
| Nuclear Repulsion | 2414.75645784292692 | Eh |
| Electronic Energy | -7699.65097217134917 | Eh |
| One Electron Energy | -12254.22719595376657 | Eh |
| Two Electron Energy | 4554.57622378241740 | Eh |
| Potential Energy | -10377.18260557706890 | Eh |
| Kinetic Energy | 5092.25165415695847 | Eh |
| Virial Ratio | 2.03783774062027 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.730012175 | 68.619342034 | -0.110670141 |
| y | 13.273156743 | -10.315625281 | 2.957531462 |
| z | -60.375055105 | 64.642124877 | 4.267069772 |
| μ [Debye] | 13.199526586 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.93095142 | Eh |
| Dispersion correction | -0.08479281 | Eh |
| Final Single Point Energy | -5285.07524398 | Eh |
| CPCM Dielectric | -0.0345479 | Eh |
| Nuclear Repulsion | 2414.75645784 | Eh |
| Zero point vibrational energy | 0.0957534 | Eh |
| <S^2> | 2.008 | (expected value: 2) |
| Total enthalpy | -5284.96036061 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02918078 | Eh |
| Rotational entropy | 0.01640909 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06767039 | Eh |
| Final Gibbs free energy | -5285.028031 | Eh |
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