GENERAL INFO
| Title: | of_I-3a_irc-f_20250715234957 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100025 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H10BCl4Cu2IN2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.383328 |
| C1 | H10 | 1.080842 |
| C1 | C3 | 1.388147 |
| C2 | C6 | 1.394844 |
| C2 | H4 | 1.080596 |
| C3 | H5 | 1.080974 |
| C3 | C7 | 1.388110 |
| C6 | C11 | 1.469414 |
| C6 | C9 | 1.393595 |
| C7 | H8 | 1.079809 |
| C7 | C9 | 1.383064 |
| C9 | I13 | 2.121508 |
| C11 | N12 | 1.255160 |
| C11 | H20 | 1.096559 |
| N12 | Cu14 | 1.966462 |
| I13 | Cu17 | 2.699119 |
| Cu14 | Cl15 | 2.338525 |
| Cu14 | Cl19 | 2.224204 |
| Cu14 | Cl16 | 2.412679 |
| Cl15 | Cu17 | 2.314470 |
| Cl16 | Cu17 | 2.282194 |
| Cu17 | Cl18 | 2.359744 |
| Cl18 | B21 | 1.961814 |
| B21 | N22 | 1.576292 |
| B21 | H27 | 1.196687 |
| B21 | H26 | 1.195660 |
| N22 | H23 | 1.019385 |
| N22 | H24 | 1.016737 |
| N22 | H25 | 1.018366 |
Solvation input
| CPCM Dielectric | -0.06022752232953Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 1.8500 |
| H | 1.2000 |
| N | 1.8900 |
| I | 1.9800 |
| Cu | 1.8600 |
| Cl | 2.3800 |
| B | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5827.74717811459686 | Eh |
| Nuclear Repulsion | 3272.84057801223116 | Eh |
| Electronic Energy | -9100.52559098070196 | Eh |
| One Electron Energy | -14718.41909013542318 | Eh |
| Two Electron Energy | 5617.89349915472212 | Eh |
| Potential Energy | -11461.68351165468448 | Eh |
| Kinetic Energy | 5633.93633354008762 | Eh |
| Virial Ratio | 2.03440060964493 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -105.824797403 | 108.025812350 | 2.201014948 |
| y | 96.758146531 | -100.250169261 | -3.492022731 |
| z | 17.174253288 | -20.378307526 | -3.204054238 |
| μ [Debye] | 13.281874288 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.74717811 | Eh |
| Dispersion correction | -0.11092927 | Eh |
| Final Single Point Energy | -5827.94720766 | Eh |
| CPCM Dielectric | -0.06022752 | Eh |
| Nuclear Repulsion | 3272.84057801 | Eh |
| Zero point vibrational energy | 0.16636115 | Eh |
| <S^2> | 2.014 | (expected value: 2) |
| Total enthalpy | -5827.75554795 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04105177 | Eh |
| Rotational entropy | 0.01692037 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.08023936 | Eh |
| Final Gibbs free energy | -5827.83578731 | Eh |
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