GENERAL INFO
| Title: | Cu_2TFA_4H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451448 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H8CuF6O8 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.242106 |
| O2 | C3 | 1.242923 |
| C3 | O5 | 1.271059 |
| C3 | C8 | 1.560724 |
| O4 | Cu18 | 1.979289 |
| O4 | C6 | 1.271487 |
| O5 | Cu18 | 1.987353 |
| C6 | C7 | 1.560909 |
| C7 | F9 | 1.358563 |
| C7 | F11 | 1.357658 |
| C7 | F10 | 1.348603 |
| C8 | F14 | 1.357662 |
| C8 | F12 | 1.358648 |
| C8 | F13 | 1.348780 |
| O15 | Cu18 | 2.025625 |
| O15 | H17 | 1.007829 |
| O15 | H16 | 0.973026 |
| Cu18 | O25 | 2.016668 |
| O19 | H21 | 0.970395 |
| O19 | H20 | 0.970474 |
| O22 | H23 | 0.970743 |
| O22 | H24 | 0.970718 |
| O25 | H27 | 1.007938 |
| O25 | H26 | 0.971747 |
Solvation input
| CPCM Dielectric | -0.03973420832793Eh |
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 | -2999.55067682121262 | Eh |
| Nuclear Repulsion | 2267.69324000696815 | Eh |
| Electronic Energy | -5267.20418261985287 | Eh |
| One Electron Energy | -8685.70436071911172 | Eh |
| Two Electron Energy | 3418.50017809925930 | Eh |
| Potential Energy | -5991.51899542567116 | Eh |
| Kinetic Energy | 2991.96831860445900 | Eh |
| Virial Ratio | 2.00253423746823 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.472234923 | 0.491387033 | 0.963621956 |
| y | 0.379339965 | 0.035148767 | 0.414488732 |
| z | -0.864622711 | 0.486855448 | -0.377767263 |
| μ [Debye] | 2.833935261 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2999.55067682 | Eh |
| Dispersion correction | -0.03312707 | Eh |
| Final Single Point Energy | -2999.5838039 | Eh |
| CPCM Dielectric | -0.03973421 | Eh |
| Nuclear Repulsion | 2267.69324001 | Eh |
| Zero point vibrational energy | 0.14968524 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -2999.40599622 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04638477 | Eh |
| Rotational entropy | 0.01638651 | Eh |
| Translational entropy | 0.02069182 | Eh |
| Final entropy | 0.08411755 | Eh |
| Final Gibbs free energy | -2999.49011378 | Eh |
Report data
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