GENERAL INFO
| Title: | Cu_2TFA_1H2O_2ACN_Iso3_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451418 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CuF6N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.236587 |
| O2 | C3 | 1.236621 |
| C3 | O5 | 1.275226 |
| C3 | C8 | 1.563915 |
| O4 | Cu18 | 1.983409 |
| O4 | C6 | 1.275368 |
| O5 | Cu18 | 1.982008 |
| C6 | C7 | 1.563965 |
| C7 | F10 | 1.348941 |
| C7 | F11 | 1.358862 |
| C7 | F9 | 1.358070 |
| C8 | F12 | 1.357944 |
| C8 | F13 | 1.348898 |
| C8 | F14 | 1.358974 |
| O15 | H16 | 0.988934 |
| O15 | H17 | 0.988609 |
| Cu18 | N20 | 1.982382 |
| Cu18 | N26 | 1.980604 |
| C19 | N20 | 1.153937 |
| C19 | C21 | 1.447932 |
| C21 | H23 | 1.093338 |
| C21 | H22 | 1.093302 |
| C21 | H24 | 1.093430 |
| C25 | N26 | 1.153920 |
| C25 | C27 | 1.447832 |
| C27 | H30 | 1.093404 |
| C27 | H28 | 1.093345 |
| C27 | H29 | 1.093281 |
Solvation input
| CPCM Dielectric | -0.04697142582179Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
| Cu | 1.6800 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3035.79133177726544 | Eh |
| Nuclear Repulsion | 2529.01939972941273 | Eh |
| Electronic Energy | -5564.76376008085663 | Eh |
| One Electron Energy | -9251.23727576560123 | Eh |
| Two Electron Energy | 3686.47351568474460 | Eh |
| Potential Energy | -6063.71140529748936 | Eh |
| Kinetic Energy | 3027.92007352022392 | Eh |
| Virial Ratio | 2.00259955945531 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.160063045 | 10.464723882 | 0.304660836 |
| y | 29.526293619 | -22.652707628 | 6.873585991 |
| z | 8.758198638 | -5.972036503 | 2.786162136 |
| μ [Debye] | 18.867898907 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3035.79133178 | Eh |
| Dispersion correction | -0.03824551 | Eh |
| Final Single Point Energy | -3035.82957754 | Eh |
| CPCM Dielectric | -0.04697143 | Eh |
| Nuclear Repulsion | 2529.01939973 | Eh |
| Zero point vibrational energy | 0.17028866 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3035.63033753 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.0492887 | Eh |
| Rotational entropy | 0.01678974 | Eh |
| Translational entropy | 0.02079766 | Eh |
| Final entropy | 0.08753056 | Eh |
| Final Gibbs free energy | -3035.71786809 | Eh |
Report data
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