GENERAL INFO
| Title: | of_I-4b_20250715235435 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100046 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H6Cl4Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl3 | 2.286535 |
| Cu1 | Cl5 | 2.158309 |
| Cu1 | Cl2 | 2.198214 |
| Cl3 | Cu4 | 2.344062 |
| Cu4 | I15 | 2.710584 |
| Cu4 | N7 | 1.959853 |
| Cu4 | Cl19 | 2.285542 |
| H6 | C8 | 1.087349 |
| N7 | H20 | 1.015029 |
| N7 | C8 | 1.278982 |
| C8 | C9 | 1.448224 |
| C9 | C14 | 1.401507 |
| C9 | C10 | 1.398131 |
| C10 | C11 | 1.380361 |
| C10 | I15 | 2.105843 |
| C11 | C12 | 1.388918 |
| C11 | H16 | 1.079542 |
| C12 | H17 | 1.080832 |
| C12 | C13 | 1.385951 |
| C13 | H18 | 1.080411 |
| C13 | C14 | 1.381323 |
| C14 | H21 | 1.081268 |
Solvation input
| CPCM Dielectric | -0.04834078994866Eh |
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 | -5745.73406450314451 | Eh |
| Nuclear Repulsion | 3090.01050617622650 | Eh |
| Electronic Energy | -8835.69190476163021 | Eh |
| One Electron Energy | -14243.45721369784951 | Eh |
| Two Electron Energy | 5407.76530893621930 | Eh |
| Potential Energy | -11298.38262692351054 | Eh |
| Kinetic Energy | 5552.64856242036694 | Eh |
| Virial Ratio | 2.03477358595852 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.247421712 | -17.485726808 | -5.238305097 |
| y | -105.140059919 | 104.679451552 | -0.460608367 |
| z | -37.674989608 | 42.033690437 | 4.358700829 |
| μ [Debye] | 17.360735872 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5745.7340645 | Eh |
| Dispersion correction | -0.09873254 | Eh |
| Final Single Point Energy | -5745.94730149 | Eh |
| CPCM Dielectric | -0.04834079 | Eh |
| Nuclear Repulsion | 3090.01050618 | Eh |
| Zero point vibrational energy | 0.11735191 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5745.80908374 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03266445 | Eh |
| Rotational entropy | 0.01652524 | Eh |
| Translational entropy | 0.02115048 | Eh |
| Final entropy | 0.07137746 | Eh |
| Final Gibbs free energy | -5745.8804612 | Eh |
Report data
This HTML file
