GENERAL INFO
| Title: | of_I-3b_irc-f_new_20250715235429 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100045 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.159472 |
| Cu1 | Cl2 | 2.303343 |
| Cu1 | Cl3 | 2.227656 |
| Cl2 | Cu4 | 2.293097 |
| Cl3 | Cu4 | 2.409077 |
| Cu4 | I19 | 2.665976 |
| Cu4 | N7 | 1.844328 |
| H6 | C8 | 1.096836 |
| N7 | C8 | 1.254014 |
| C8 | C9 | 1.464983 |
| C9 | C10 | 1.401754 |
| C9 | C14 | 1.400128 |
| C10 | C11 | 1.380036 |
| C10 | H15 | 1.081415 |
| C11 | H16 | 1.080588 |
| C11 | C12 | 1.386746 |
| C12 | H17 | 1.080895 |
| C12 | C13 | 1.387223 |
| C13 | C14 | 1.384752 |
| C13 | H18 | 1.079842 |
| C14 | I19 | 2.115622 |
Solvation input
| CPCM Dielectric | -0.04128423232299Eh |
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 | -5284.99766885972622 | Eh |
| Nuclear Repulsion | 2365.32953670080269 | Eh |
| Electronic Energy | -7650.28249883874105 | Eh |
| One Electron Energy | -12157.39333539785730 | Eh |
| Two Electron Energy | 4507.11083655911625 | Eh |
| Potential Energy | -10377.20171366343857 | Eh |
| Kinetic Energy | 5092.20404480371144 | Eh |
| Virial Ratio | 2.03786054572042 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.815274378 | 66.003810286 | -1.811464091 |
| y | -16.480352051 | 21.690168496 | 5.209816446 |
| z | -28.747050935 | 32.307751640 | 3.560700706 |
| μ [Debye] | 16.687475729 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.99766886 | Eh |
| Dispersion correction | -0.08191178 | Eh |
| Final Single Point Energy | -5285.14042624 | Eh |
| CPCM Dielectric | -0.04128423 | Eh |
| Nuclear Repulsion | 2365.3295367 | Eh |
| Zero point vibrational energy | 0.10240254 | Eh |
| <S^2> | 2.013 | (expected value: 2) |
| Total enthalpy | -5285.01913141 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.02872285 | Eh |
| Rotational entropy | 0.01641768 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06722105 | Eh |
| Final Gibbs free energy | -5285.08635246 | Eh |
Report data
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