GENERAL INFO
| Title: | Cu_2TFA_3H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451444 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H6CuF6O7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.244067 |
| O2 | C3 | 1.241454 |
| C3 | O5 | 1.273362 |
| C3 | C8 | 1.560409 |
| O4 | C6 | 1.270197 |
| O4 | Cu24 | 1.971817 |
| O5 | Cu24 | 1.975627 |
| C6 | C7 | 1.560460 |
| C7 | F9 | 1.358060 |
| C7 | F11 | 1.348878 |
| C7 | F10 | 1.356485 |
| C8 | F12 | 1.357406 |
| C8 | F14 | 1.357709 |
| C8 | F13 | 1.348157 |
| O15 | H17 | 1.010424 |
| O15 | H16 | 0.972109 |
| O15 | Cu24 | 1.997768 |
| O18 | H20 | 0.970973 |
| O18 | H19 | 0.971023 |
| O21 | H22 | 0.972032 |
| O21 | H23 | 1.007768 |
| O21 | Cu24 | 2.002026 |
Solvation input
| CPCM Dielectric | -0.03596640282708Eh |
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 | -2923.07036637263718 | Eh |
| Nuclear Repulsion | 2029.38821538624620 | Eh |
| Electronic Energy | -4952.42261535605576 | Eh |
| One Electron Energy | -8103.21219365511297 | Eh |
| Two Electron Energy | 3150.78957829905721 | Eh |
| Potential Energy | -5838.86071685620664 | Eh |
| Kinetic Energy | 2915.79035048356945 | Eh |
| Virial Ratio | 2.00249675560105 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.688533280 | 1.325095310 | -0.363437970 |
| y | 3.499629442 | -2.386950084 | 1.112679358 |
| z | 4.151270200 | -3.636546445 | 0.514723755 |
| μ [Debye] | 3.250206411 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2923.07036637 | Eh |
| Dispersion correction | -0.02858858 | Eh |
| Final Single Point Energy | -2923.09895302 | Eh |
| CPCM Dielectric | -0.0359664 | Eh |
| Nuclear Repulsion | 2029.38821539 | Eh |
| Zero point vibrational energy | 0.12681984 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -2922.9479467 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03876607 | Eh |
| Rotational entropy | 0.01627909 | Eh |
| Translational entropy | 0.02061945 | Eh |
| Final entropy | 0.07631906 | Eh |
| Final Gibbs free energy | -2923.02426577 | Eh |
Report data
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