GENERAL INFO
| Title: | of_TS-1f_20250715230941 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100018 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.301696 |
| Cu1 | Cl2 | 2.347324 |
| Cu1 | Cl3 | 2.246189 |
| Cu1 | Cu4 | 2.630179 |
| Cl2 | Cu4 | 2.355568 |
| Cl3 | Cu4 | 2.418918 |
| Cu4 | N7 | 2.048053 |
| Cu4 | H6 | 1.542623 |
| Cl5 | C14 | 1.910087 |
| N7 | C8 | 1.161822 |
| C8 | C9 | 1.400115 |
| C9 | C10 | 1.382892 |
| C9 | C14 | 1.454209 |
| C10 | C11 | 1.390116 |
| C10 | H15 | 1.079571 |
| C11 | C12 | 1.396887 |
| C11 | H16 | 1.079239 |
| C12 | H17 | 1.080269 |
| C12 | C13 | 1.369881 |
| C13 | C14 | 1.431526 |
| C13 | H18 | 1.078635 |
| C14 | I19 | 2.336403 |
Solvation input
| CPCM Dielectric | -0.03736634322105Eh |
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 | -5284.88969917135637 | Eh |
| Nuclear Repulsion | 2496.43330102849768 | Eh |
| Electronic Energy | -7781.28375484156459 | Eh |
| One Electron Energy | -12421.40372166846100 | Eh |
| Two Electron Energy | 4640.11996682689642 | Eh |
| Potential Energy | -10377.11150033179911 | Eh |
| Kinetic Energy | 5092.22180116044274 | Eh |
| Virial Ratio | 2.03783572388127 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.883154260 | 3.588903543 | 1.705749283 |
| y | 54.294019729 | -49.672073709 | 4.621946020 |
| z | -135.360229349 | 139.762047803 | 4.401818455 |
| μ [Debye] | 16.792798056 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.88969917 | Eh |
| Dispersion correction | -0.08944402 | Eh |
| Final Single Point Energy | -5285.03622001 | Eh |
| CPCM Dielectric | -0.03736634 | Eh |
| Nuclear Repulsion | 2496.43330103 | Eh |
| Zero point vibrational energy | 0.09573648 | Eh |
| <S^2> | 2.014 | (expected value: 2) |
| Total enthalpy | -5284.92217784 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02855327 | Eh |
| Rotational entropy | 0.01636471 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06699851 | Eh |
| Final Gibbs free energy | -5284.98870428 | Eh |
Report data
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