GENERAL INFO
| Title: | Cu_2TFA_1H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451426 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H2CuF6O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.278017 |
| O1 | Cu18 | 1.927241 |
| O2 | C3 | 1.265582 |
| O2 | Cu18 | 2.033333 |
| C3 | C8 | 1.543540 |
| C3 | O5 | 1.265169 |
| O4 | C6 | 1.239066 |
| O5 | Cu18 | 2.042154 |
| C6 | C7 | 1.560027 |
| C7 | F9 | 1.356269 |
| C7 | F11 | 1.346878 |
| C7 | F10 | 1.356096 |
| C8 | F12 | 1.345239 |
| C8 | F14 | 1.354877 |
| C8 | F13 | 1.349490 |
| O15 | H17 | 1.011713 |
| O15 | Cu18 | 1.961433 |
| O15 | H16 | 0.973304 |
Solvation input
| CPCM Dielectric | -0.02902391577949Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2770.09212097395539 | Eh |
| Nuclear Repulsion | 1628.88248396243011 | Eh |
| Electronic Energy | -4398.94558102060637 | Eh |
| One Electron Energy | -7091.33270802040533 | Eh |
| Two Electron Energy | 2692.38712699979897 | Eh |
| Potential Energy | -5533.50009420716742 | Eh |
| Kinetic Energy | 2763.40797323321249 | Eh |
| Virial Ratio | 2.00241880598358 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.139434012 | 0.430886168 | 0.291452156 |
| y | 1.198912232 | 0.432732796 | 1.631645028 |
| z | 7.219705861 | -6.178437600 | 1.041268261 |
| μ [Debye] | 4.975337927 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2770.09212097 | Eh |
| Dispersion correction | -0.01994154 | Eh |
| Final Single Point Energy | -2770.11216469 | Eh |
| CPCM Dielectric | -0.02902392 | Eh |
| Nuclear Repulsion | 1628.88248396 | Eh |
| Zero point vibrational energy | 0.0787436 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -2770.015214 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.02692256 | Eh |
| Rotational entropy | 0.01602179 | Eh |
| Translational entropy | 0.02046258 | Eh |
| Final entropy | 0.06406138 | Eh |
| Final Gibbs free energy | -2770.07927538 | Eh |
Report data
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