GENERAL INFO
| Title: | of_TS-1e-rev-CH_20250715195706 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99991 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | I18 | 2.738188 |
| Cu1 | Cl2 | 2.397852 |
| Cu1 | Cl5 | 2.194225 |
| Cu1 | Cl3 | 2.243822 |
| Cl2 | Cu4 | 2.257472 |
| Cl3 | Cu4 | 2.510948 |
| Cu4 | Cl19 | 2.208396 |
| Cu4 | N6 | 1.949439 |
| N6 | C7 | 1.191910 |
| C7 | C8 | 1.441253 |
| C8 | C9 | 1.391759 |
| C8 | C13 | 1.394401 |
| C9 | C10 | 1.384428 |
| C9 | H14 | 1.079800 |
| C10 | C11 | 1.388363 |
| C10 | H15 | 1.080486 |
| C11 | H16 | 1.080650 |
| C11 | C12 | 1.387815 |
| C12 | C13 | 1.381509 |
| C12 | H17 | 1.079308 |
| C13 | I18 | 2.104041 |
| B20 | H22 | 1.201504 |
| B20 | H21 | 1.198824 |
| B20 | H27 | 1.312292 |
| B20 | N23 | 1.567094 |
| N23 | H25 | 1.021158 |
| N23 | H24 | 1.017031 |
| N23 | H26 | 1.016837 |
Solvation input
| CPCM Dielectric | -0.07116330738644Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
| I | 1.9800 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.71850230757173 | Eh |
| Nuclear Repulsion | 3300.50637420361545 | Eh |
| Electronic Energy | -9128.15108862560373 | Eh |
| One Electron Energy | -14771.57626698980675 | Eh |
| Two Electron Energy | 5643.42517836420393 | Eh |
| Potential Energy | -11461.67054372527673 | Eh |
| Kinetic Energy | 5633.95204141770500 | Eh |
| Virial Ratio | 2.03439263583811 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.093154230 | 5.972826482 | -2.120327748 |
| y | 60.878584999 | -58.325311083 | 2.553273915 |
| z | -119.727669057 | 125.087851399 | 5.360182342 |
| μ [Debye] | 16.024731612 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.71850231 | Eh |
| Dispersion correction | -0.11427559 | Eh |
| Final Single Point Energy | -5827.90756937 | Eh |
| CPCM Dielectric | -0.07116331 | Eh |
| Nuclear Repulsion | 3300.5063742 | Eh |
| Zero point vibrational energy | 0.16129231 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5827.72103023 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04068658 | Eh |
| Rotational entropy | 0.01678944 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.07974324 | Eh |
| Final Gibbs free energy | -5827.80035183 | Eh |
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