GENERAL INFO
| Title: | Cu_2TFA_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451410 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H3CuF6NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Cu15 | 1.934958 |
| O1 | C6 | 1.287476 |
| O2 | C3 | 1.263141 |
| O2 | Cu15 | 2.061555 |
| C3 | O5 | 1.267025 |
| C3 | C8 | 1.543833 |
| O4 | C6 | 1.228005 |
| O5 | Cu15 | 2.031540 |
| C6 | C7 | 1.560956 |
| C7 | F11 | 1.348454 |
| C7 | F9 | 1.357251 |
| C7 | F10 | 1.359452 |
| C8 | F12 | 1.345414 |
| C8 | F14 | 1.355131 |
| C8 | F13 | 1.349310 |
| Cu15 | N21 | 1.924239 |
| C16 | C20 | 1.446075 |
| C16 | H19 | 1.093566 |
| C16 | H18 | 1.093354 |
| C16 | H17 | 1.093451 |
| C20 | N21 | 1.153741 |
Solvation input
| CPCM Dielectric | -0.02147189093579Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Cu | 1.6800 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2826.42790056841750 | Eh |
| Nuclear Repulsion | 1884.86650012981795 | Eh |
| Electronic Energy | -4711.27292880729965 | Eh |
| One Electron Energy | -7677.82180978293400 | Eh |
| Two Electron Energy | 2966.54888097563435 | Eh |
| Potential Energy | -5645.98808705176816 | Eh |
| Kinetic Energy | 2819.56018648335112 | Eh |
| Virial Ratio | 2.00243573948802 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.402150191 | 11.085816027 | -4.316334165 |
| y | 2.457960635 | -1.096981242 | 1.360979393 |
| z | 11.483299918 | -10.328972004 | 1.154327913 |
| μ [Debye] | 11.871986795 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2826.42790057 | Eh |
| Dispersion correction | -0.02390111 | Eh |
| Final Single Point Energy | -2826.47437947 | Eh |
| CPCM Dielectric | -0.02147189 | Eh |
| Nuclear Repulsion | 1884.86650013 | Eh |
| Zero point vibrational energy | 0.09931641 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -2826.35348992 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03427283 | Eh |
| Rotational entropy | 0.01639951 | Eh |
| Translational entropy | 0.02056487 | Eh |
| Final entropy | 0.07189167 | Eh |
| Final Gibbs free energy | -2826.42538159 | Eh |
Report data
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