GENERAL INFO
| Title: | Cu_2TFA_3H2O_1ACN_iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451441 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H9CuF6NO7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243072 |
| O2 | C3 | 1.242077 |
| C3 | O5 | 1.271522 |
| C3 | C8 | 1.560822 |
| O4 | Cu18 | 1.989155 |
| O4 | C6 | 1.270894 |
| O5 | Cu18 | 1.982714 |
| C6 | C7 | 1.560363 |
| C7 | F11 | 1.356124 |
| C7 | F9 | 1.360153 |
| C7 | F10 | 1.348826 |
| C8 | F14 | 1.357821 |
| C8 | F12 | 1.358315 |
| C8 | F13 | 1.348603 |
| O15 | Cu18 | 2.019519 |
| O15 | H17 | 1.007728 |
| O15 | H16 | 0.971888 |
| Cu18 | O22 | 2.027070 |
| O19 | H21 | 0.970329 |
| O19 | H20 | 0.970457 |
| O22 | H24 | 1.007540 |
| O22 | H23 | 0.973573 |
| C25 | C27 | 1.451613 |
| C25 | N26 | 1.159494 |
| C27 | H30 | 1.093625 |
| C27 | H29 | 1.093131 |
| C27 | H28 | 1.093100 |
Solvation input
| CPCM Dielectric | -0.03894995103672Eh |
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 | -3055.91135890793703 | Eh |
| Nuclear Repulsion | 2504.02583970451269 | Eh |
| Electronic Energy | -5559.89824866141316 | Eh |
| One Electron Energy | -9232.23686383229506 | Eh |
| Two Electron Energy | 3672.33861517088189 | Eh |
| Potential Energy | -6103.94249770792612 | Eh |
| Kinetic Energy | 3048.03113879998909 | Eh |
| Virial Ratio | 2.00258534763889 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.819513918 | -1.619460806 | -0.799946888 |
| y | -8.043205570 | 6.631870770 | -1.411334800 |
| z | -4.446142100 | 4.092392437 | -0.353749663 |
| μ [Debye] | 4.220394974 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3055.91135891 | Eh |
| Dispersion correction | -0.0389963 | Eh |
| Final Single Point Energy | -3055.94955928 | Eh |
| CPCM Dielectric | -0.03894995 | Eh |
| Nuclear Repulsion | 2504.0258397 | Eh |
| Zero point vibrational energy | 0.17208659 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -3055.74757964 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04996116 | Eh |
| Rotational entropy | 0.01662601 | Eh |
| Translational entropy | 0.02077929 | Eh |
| Final entropy | 0.08802091 | Eh |
| Final Gibbs free energy | -3055.83560055 | Eh |
Report data
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