GENERAL INFO
| Title: | of_I-2b_irc-b_20250715235421 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/100044 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Brandon, Laurence |
| Formula: | C7H5Cl3Cu2IN |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cu1 | Cl5 | 2.195221 |
| Cu1 | Cl2 | 2.376589 |
| Cu1 | I19 | 2.727596 |
| Cu1 | Cl3 | 2.278372 |
| Cl2 | Cu4 | 2.336856 |
| Cl3 | Cu4 | 2.388175 |
| Cu4 | H6 | 1.544103 |
| Cu4 | N7 | 2.030965 |
| N7 | C8 | 1.160746 |
| C8 | C9 | 1.405231 |
| C9 | C10 | 1.398507 |
| C9 | C14 | 1.404713 |
| C10 | C11 | 1.381822 |
| C10 | H15 | 1.079348 |
| C11 | C12 | 1.387854 |
| C11 | H16 | 1.080120 |
| C12 | C13 | 1.388893 |
| C12 | H17 | 1.080552 |
| C13 | C14 | 1.380125 |
| C13 | H18 | 1.079155 |
| C14 | I19 | 2.099818 |
Solvation input
| CPCM Dielectric | -0.03676509825355Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cu | 1.8600 |
| Cl | 2.3800 |
| H | 1.2000 |
| N | 1.8900 |
| C | 1.8500 |
| I | 1.9800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -5284.93967671525934 | Eh |
| Nuclear Repulsion | 2400.41534068305509 | Eh |
| Electronic Energy | -7685.31610319754145 | Eh |
| One Electron Energy | -12226.29773853865117 | Eh |
| Two Electron Energy | 4540.98163534110972 | Eh |
| Potential Energy | -10377.25615859468599 | Eh |
| Kinetic Energy | 5092.31648187942665 | Eh |
| Virial Ratio | 2.03782624185305 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.774820538 | 16.835156158 | -0.939664380 |
| y | 68.864024942 | -65.959498338 | 2.904526605 |
| z | -95.209605174 | 99.843460385 | 4.633855211 |
| μ [Debye] | 14.104541783 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5284.93967672 | Eh |
| Dispersion correction | -0.08711007 | Eh |
| Final Single Point Energy | -5285.09745866 | Eh |
| CPCM Dielectric | -0.0367651 | Eh |
| Nuclear Repulsion | 2400.41534068 | Eh |
| Zero point vibrational energy | 0.09756611 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -5284.98050701 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0292536 | Eh |
| Rotational entropy | 0.01632304 | Eh |
| Translational entropy | 0.02104324 | Eh |
| Final entropy | 0.06765716 | Eh |
| Final Gibbs free energy | -5285.04816417 | Eh |
Report data
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