GENERAL INFO
| Title: | Cu_2TFA_2H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451436 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H4CuF6O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Cu21 | 1.955943 |
| O1 | C6 | 1.275766 |
| O2 | Cu21 | 1.955895 |
| O2 | C3 | 1.275712 |
| C3 | C8 | 1.560372 |
| C3 | O5 | 1.240094 |
| O4 | C6 | 1.240046 |
| C6 | C7 | 1.560407 |
| C7 | F11 | 1.347442 |
| C7 | F9 | 1.356079 |
| C7 | F10 | 1.357612 |
| C8 | F14 | 1.347504 |
| C8 | F12 | 1.355483 |
| C8 | F13 | 1.358156 |
| O15 | Cu21 | 1.977441 |
| O15 | H16 | 0.972427 |
| O15 | H17 | 1.009816 |
| O18 | Cu21 | 1.977332 |
| O18 | H19 | 0.972409 |
| O18 | H20 | 1.009835 |
Solvation input
| CPCM Dielectric | -0.03232398356711Eh |
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 | -2846.58834116481648 | Eh |
| Nuclear Repulsion | 1803.06770460281518 | Eh |
| Electronic Energy | -4649.62372178406440 | Eh |
| One Electron Energy | -7544.57974694860241 | Eh |
| Two Electron Energy | 2894.95602516453800 | Eh |
| Potential Energy | -5686.19429013140598 | Eh |
| Kinetic Energy | 2839.60594896658949 | Eh |
| Virial Ratio | 2.00245892997962 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.055000985 | 0.041946626 | -0.013054359 |
| y | -0.006038028 | 0.004343657 | -0.001694372 |
| z | 0.001214104 | 0.001967533 | 0.003181637 |
| μ [Debye] | 0.034423304 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2846.58834116 | Eh |
| Dispersion correction | -0.02416011 | Eh |
| Final Single Point Energy | -2846.61250622 | Eh |
| CPCM Dielectric | -0.03232398 | Eh |
| Nuclear Repulsion | 1803.0677046 | Eh |
| Zero point vibrational energy | 0.10367938 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -2846.48842224 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03125894 | Eh |
| Rotational entropy | 0.01615035 | Eh |
| Translational entropy | 0.02054318 | Eh |
| Final entropy | 0.06860693 | Eh |
| Final Gibbs free energy | -2846.55702918 | Eh |
Report data
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