GENERAL INFO
| Title: | Cu_2TFA_2H2O_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451434 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H10CuF6N2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243223 |
| O2 | C3 | 1.243204 |
| C3 | O5 | 1.270202 |
| C3 | C8 | 1.560575 |
| O4 | Cu18 | 1.990508 |
| O4 | C6 | 1.270187 |
| O5 | Cu18 | 1.990428 |
| C6 | C7 | 1.560551 |
| C7 | F11 | 1.359721 |
| C7 | F9 | 1.356643 |
| C7 | F10 | 1.348716 |
| C8 | F14 | 1.359633 |
| C8 | F12 | 1.356696 |
| C8 | F13 | 1.348687 |
| O15 | Cu18 | 2.021862 |
| O15 | H16 | 0.972214 |
| O15 | H17 | 1.009167 |
| Cu18 | O19 | 2.022218 |
| O19 | H21 | 1.009179 |
| O19 | H20 | 0.972268 |
| C22 | C24 | 1.451571 |
| C22 | N23 | 1.159544 |
| C24 | H25 | 1.093713 |
| C24 | H26 | 1.093131 |
| C24 | H27 | 1.093154 |
| C28 | N29 | 1.159649 |
| C28 | C30 | 1.451663 |
| C30 | H32 | 1.093139 |
| C30 | H31 | 1.093760 |
| C30 | H33 | 1.093075 |
Solvation input
| CPCM Dielectric | -0.03821900102214Eh |
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 | -3112.26946050746210 | Eh |
| Nuclear Repulsion | 2772.98035219677786 | Eh |
| Electronic Energy | -5885.21159370321766 | Eh |
| One Electron Energy | -9843.16011299747333 | Eh |
| Two Electron Energy | 3957.94851929425568 | Eh |
| Potential Energy | -6216.35558186945127 | Eh |
| Kinetic Energy | 3104.08612136198917 | Eh |
| Virial Ratio | 2.00263631188876 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.376161329 | -0.290196968 | 0.085964361 |
| y | -0.152979506 | 0.109698276 | -0.043281230 |
| z | 0.120561699 | -0.110039644 | 0.010522055 |
| μ [Debye] | 0.246093437 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3112.26946051 | Eh |
| Dispersion correction | -0.04468227 | Eh |
| Final Single Point Energy | -3112.31414778 | Eh |
| CPCM Dielectric | -0.038219 | Eh |
| Nuclear Repulsion | 2772.9803522 | Eh |
| Zero point vibrational energy | 0.19413849 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -3112.08805187 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.05495995 | Eh |
| Rotational entropy | 0.01683691 | Eh |
| Translational entropy | 0.02086166 | Eh |
| Final entropy | 0.09331298 | Eh |
| Final Gibbs free energy | -3112.18136485 | Eh |
Report data
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