GENERAL INFO
| Title: | irc_TS-1a_20250715234931 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100021 |
| 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 |
|---|---|---|
| C1 | C3 | 1.387524 |
| C1 | C2 | 1.382056 |
| C1 | H10 | 1.080500 |
| C2 | H4 | 1.079710 |
| C2 | C6 | 1.398461 |
| C3 | H5 | 1.080666 |
| C3 | C7 | 1.389586 |
| C6 | C11 | 1.427903 |
| C6 | C9 | 1.396378 |
| C7 | H8 | 1.079642 |
| C7 | C9 | 1.379643 |
| C9 | I13 | 2.109795 |
| C11 | N12 | 1.181414 |
| N12 | Cu14 | 2.027944 |
| I13 | Cu17 | 2.732804 |
| Cu14 | Cl15 | 2.308116 |
| Cu14 | Cl16 | 2.368175 |
| Cu14 | Cl19 | 2.213758 |
| Cl15 | Cu17 | 2.444461 |
| Cl16 | Cu17 | 2.377940 |
| Cu17 | Cl18 | 2.405358 |
| Cu17 | H20 | 1.581709 |
| Cl18 | B21 | 1.953310 |
| B21 | N22 | 1.576793 |
| B21 | H27 | 1.197592 |
| B21 | H26 | 1.196155 |
| N22 | H23 | 1.018661 |
| N22 | H24 | 1.016540 |
| N22 | H25 | 1.018024 |
Solvation input
| CPCM Dielectric | -0.05714457938712Eh |
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 | -5827.72008984265176 | Eh |
| Nuclear Repulsion | 3273.11558838341625 | Eh |
| Electronic Energy | -9100.77672849266310 | Eh |
| One Electron Energy | -14719.08863115402710 | Eh |
| Two Electron Energy | 5618.31190266136400 | Eh |
| Potential Energy | -11461.64264617551635 | Eh |
| Kinetic Energy | 5633.92255633286459 | Eh |
| Virial Ratio | 2.03439833110449 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.738619773 | 47.985165737 | 3.246545964 |
| y | 18.032979755 | -20.677988618 | -2.645008863 |
| z | 128.909319734 | -130.102379721 | -1.193059987 |
| μ [Debye] | 11.067633179 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5827.72008984 | Eh |
| Dispersion correction | -0.11486163 | Eh |
| Final Single Point Energy | -5827.90915994 | Eh |
| CPCM Dielectric | -0.05714458 | Eh |
| Nuclear Repulsion | 3273.11558838 | Eh |
| Zero point vibrational energy | 0.16032938 | Eh |
| <S^2> | 2.006 | (expected value: 2) |
| Total enthalpy | -5827.72520933 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0379615 | Eh |
| Rotational entropy | 0.01689688 | Eh |
| Translational entropy | 0.02122994 | Eh |
| Final entropy | 0.07712561 | Eh |
| Final Gibbs free energy | -5827.80233494 | Eh |
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