GENERAL INFO
| Title: | Cu_2TFA_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451428 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H6CuF6N2O4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Cu15 | 1.986212 |
| O1 | C6 | 1.283048 |
| O2 | Cu15 | 1.986463 |
| O2 | C3 | 1.283057 |
| C3 | C8 | 1.560669 |
| C3 | O5 | 1.231071 |
| O4 | C6 | 1.231076 |
| C6 | C7 | 1.560659 |
| C7 | F11 | 1.349295 |
| C7 | F9 | 1.359301 |
| C7 | F10 | 1.358721 |
| C8 | F12 | 1.359240 |
| C8 | F14 | 1.349390 |
| C8 | F13 | 1.358676 |
| Cu15 | N27 | 1.947816 |
| Cu15 | N21 | 1.947527 |
| C16 | H19 | 1.093464 |
| C16 | H18 | 1.093339 |
| C16 | C20 | 1.446943 |
| C16 | H17 | 1.093441 |
| C20 | N21 | 1.153494 |
| C22 | H25 | 1.093485 |
| C22 | H23 | 1.093320 |
| C22 | H24 | 1.093428 |
| C22 | C26 | 1.446935 |
| C26 | N27 | 1.153489 |
Solvation input
| CPCM Dielectric | -0.04188177178244Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Cu | 1.6800 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2959.28737722337837 | Eh |
| Nuclear Repulsion | 2244.92369922582975 | Eh |
| Electronic Energy | -5204.16919467742628 | Eh |
| One Electron Energy | -8577.27657327166889 | Eh |
| Two Electron Energy | 3373.10737859424307 | Eh |
| Potential Energy | -5910.75659840075241 | Eh |
| Kinetic Energy | 2951.46922117737449 | Eh |
| Virial Ratio | 2.00264890312591 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.032976448 | -0.025735864 | 0.007240585 |
| y | 0.040303024 | -0.029780012 | 0.010523013 |
| z | -0.002984478 | 0.003084950 | 0.000100472 |
| μ [Debye] | 0.032468418 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2959.28737722 | Eh |
| Dispersion correction | -0.03312886 | Eh |
| Final Single Point Energy | -2959.3351806 | Eh |
| CPCM Dielectric | -0.04188177 | Eh |
| Nuclear Repulsion | 2244.92369923 | Eh |
| Zero point vibrational energy | 0.14508049 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -2959.16317452 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04522491 | Eh |
| Rotational entropy | 0.01670071 | Eh |
| Translational entropy | 0.02073063 | Eh |
| Final entropy | 0.08331071 | Eh |
| Final Gibbs free energy | -2959.24648523 | Eh |
Report data
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