GENERAL INFO
| Title: | of_TS-1e-rev-CH-sing_20250722194500 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100707 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | I18 | 2.728979 |
| Cu1 | Cl2 | 2.407431 |
| Cu1 | Cl5 | 2.195148 |
| Cu1 | Cl3 | 2.240093 |
| Cl2 | Cu4 | 2.256417 |
| Cu4 | Cl19 | 2.201573 |
| Cu4 | N6 | 1.935014 |
| N6 | C7 | 1.190432 |
| C7 | C8 | 1.440412 |
| C8 | C9 | 1.391959 |
| C8 | C13 | 1.394786 |
| C9 | C10 | 1.384534 |
| C9 | H14 | 1.079786 |
| C10 | C11 | 1.388090 |
| C10 | H15 | 1.080459 |
| C11 | H16 | 1.080637 |
| C11 | C12 | 1.388053 |
| C12 | C13 | 1.381371 |
| C12 | H17 | 1.079297 |
| C13 | I18 | 2.104104 |
| B20 | H22 | 1.201771 |
| B20 | H21 | 1.199469 |
| B20 | H27 | 1.308656 |
| B20 | N23 | 1.567747 |
| N23 | H25 | 1.019950 |
| N23 | H24 | 1.017256 |
| N23 | H26 | 1.017040 |
Solvation input
| CPCM Dielectric | -0.07161617888886Eh |
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 | -5827.71718739171865 | Eh |
| Nuclear Repulsion | 3300.50637420361545 | Eh |
| Electronic Energy | -9124.83324396727767 | Eh |
| One Electron Energy | -14771.68626897966533 | Eh |
| Two Electron Energy | 5646.85302501238857 | Eh |
| Potential Energy | -11461.67140560636290 | Eh |
| Kinetic Energy | 5633.95421821464424 | Eh |
| Virial Ratio | 2.03439200278743 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.481481880 | 7.392010096 | -2.089471784 |
| y | 61.086545378 | -58.390171674 | 2.696373703 |
| z | -120.463002839 | 125.935522430 | 5.472519591 |
| μ [Debye] | 16.391107993 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.71718739 | Eh |
| Dispersion correction | -0.11387864 | Eh |
| Final Single Point Energy | -5827.90646085 | Eh |
| CPCM Dielectric | -0.07161618 | Eh |
| Nuclear Repulsion | 3300.5063742 | Eh |
| Zero point vibrational energy | 0.16120112 | Eh |
| <S^2> | 1.002 | (expected value: 0) |
| Total enthalpy | -5827.71340369 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.04137389 | Eh |
| Rotational entropy | 0.01679917 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.079403 | Eh |
| Final Gibbs free energy | -5827.78686875 | Eh |
Report data
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