GENERAL INFO
| Title: | f_TS-1e-rev-NH_new2_20250715195419 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/99988 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Single point |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl2 | 2.356091 |
| Cu1 | Cl5 | 2.207261 |
| Cu1 | I18 | 2.843098 |
| Cu1 | Cl3 | 2.244427 |
| Cl2 | Cu4 | 2.327350 |
| Cu4 | Cl19 | 2.210313 |
| Cu4 | N6 | 1.874933 |
| N6 | C7 | 1.242410 |
| C7 | H27 | 1.151795 |
| C7 | C8 | 1.477360 |
| C8 | C9 | 1.389087 |
| C8 | C13 | 1.382098 |
| C9 | H14 | 1.080770 |
| C9 | C10 | 1.384342 |
| C10 | H15 | 1.080739 |
| C10 | C11 | 1.389538 |
| C11 | C12 | 1.387935 |
| C11 | H16 | 1.080927 |
| C12 | C13 | 1.389914 |
| C12 | H17 | 1.079301 |
| C13 | I18 | 2.101879 |
| B20 | H21 | 1.193162 |
| B20 | H22 | 1.197376 |
| B20 | N23 | 1.494050 |
| N23 | H25 | 1.230679 |
| N23 | H24 | 1.028943 |
| N23 | H26 | 1.017937 |
Solvation input
| CPCM Dielectric | -0.07731162745225Eh |
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 | -5827.72964318301183 | Eh |
| Nuclear Repulsion | 3287.29112496143853 | Eh |
| Electronic Energy | -9114.94064748561141 | Eh |
| One Electron Energy | -14748.02301898152837 | Eh |
| Two Electron Energy | 5633.08237149591696 | Eh |
| Potential Energy | -11461.53704501967150 | Eh |
| Kinetic Energy | 5633.80740183666057 | Eh |
| Virial Ratio | 2.03442116982613 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.542211052 | 25.007175686 | -4.535035366 |
| y | 54.349328185 | -49.975784061 | 4.373544124 |
| z | -139.412155653 | 144.830449852 | 5.418294200 |
| μ [Debye] | 21.121767251 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.72964318 | Eh |
| Dispersion correction | -0.11178041 | Eh |
| Final Single Point Energy | -5827.91413872 | Eh |
| CPCM Dielectric | -0.07731163 | Eh |
| Nuclear Repulsion | 3287.29112496 | Eh |
| Zero point vibrational energy | 0.15978733 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5827.72978828 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03950491 | Eh |
| Rotational entropy | 0.01682419 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.07859633 | Eh |
| Final Gibbs free energy | -5827.8083846 | Eh |
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