GENERAL INFO
| Title: | Cu_2TFA_1H2O_2ACN_Iso4_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451420 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CuF6N2O5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.240761 |
| O2 | C3 | 1.240903 |
| C3 | O5 | 1.273041 |
| C3 | C8 | 1.562064 |
| O4 | C6 | 1.273199 |
| O4 | Cu18 | 2.001734 |
| O5 | Cu18 | 2.001161 |
| C6 | C7 | 1.562156 |
| C7 | F11 | 1.358886 |
| C7 | F10 | 1.348825 |
| C7 | F9 | 1.357466 |
| C8 | F12 | 1.358261 |
| C8 | F14 | 1.358129 |
| C8 | F13 | 1.348719 |
| O15 | H17 | 1.000595 |
| O15 | H16 | 1.001408 |
| O15 | Cu18 | 1.989687 |
| Cu18 | N20 | 1.983628 |
| Cu18 | N26 | 2.198437 |
| C19 | C21 | 1.448354 |
| C19 | N20 | 1.153836 |
| C21 | H24 | 1.093278 |
| C21 | H22 | 1.093328 |
| C21 | H23 | 1.093341 |
| C25 | N26 | 1.156449 |
| C25 | C27 | 1.451089 |
| C27 | H28 | 1.093244 |
| C27 | H30 | 1.093204 |
| C27 | H29 | 1.093191 |
Solvation input
| CPCM Dielectric | -0.03866626045629Eh |
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 | -3035.79351518261228 | Eh |
| Nuclear Repulsion | 2478.94057099306428 | Eh |
| Electronic Energy | -5514.69541991522055 | Eh |
| One Electron Energy | -9150.66163747705286 | Eh |
| Two Electron Energy | 3635.96621756183231 | Eh |
| Potential Energy | -6063.71105216326214 | Eh |
| Kinetic Energy | 3027.91753698064986 | Eh |
| Virial Ratio | 2.00260112044194 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.799712247 | -2.800352450 | 2.999359797 |
| y | 15.820385507 | -12.173688928 | 3.646696579 |
| z | 7.961936504 | -5.587545124 | 2.374391380 |
| μ [Debye] | 13.433658424 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3035.79351518 | Eh |
| Dispersion correction | -0.03643789 | Eh |
| Final Single Point Energy | -3035.82995128 | Eh |
| CPCM Dielectric | -0.03866626 | Eh |
| Nuclear Repulsion | 2478.94057099 | Eh |
| Zero point vibrational energy | 0.16999389 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3035.63285151 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04522884 | Eh |
| Rotational entropy | 0.01687541 | Eh |
| Translational entropy | 0.02079766 | Eh |
| Final entropy | 0.08355637 | Eh |
| Final Gibbs free energy | -3035.71640788 | Eh |
Report data
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