GENERAL INFO
| Title: | Cu_2TFA_1H2O_2ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451416 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CuF6N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.240082 |
| O2 | C3 | 1.240100 |
| C3 | O5 | 1.274440 |
| C3 | C8 | 1.561791 |
| O4 | Cu18 | 1.997128 |
| O4 | C6 | 1.274401 |
| O5 | Cu18 | 1.997500 |
| C6 | C7 | 1.561756 |
| C7 | F11 | 1.356999 |
| C7 | F9 | 1.359315 |
| C7 | F10 | 1.348864 |
| C8 | F14 | 1.356864 |
| C8 | F12 | 1.359454 |
| C8 | F13 | 1.348902 |
| O15 | Cu18 | 1.994350 |
| O15 | H17 | 0.999323 |
| O15 | H16 | 0.999132 |
| Cu18 | N20 | 2.216764 |
| Cu18 | N26 | 1.974243 |
| C19 | N20 | 1.156481 |
| C19 | C21 | 1.450809 |
| C21 | H23 | 1.093239 |
| C21 | H22 | 1.093236 |
| C21 | H24 | 1.093282 |
| C25 | N26 | 1.153837 |
| C25 | C27 | 1.448145 |
| C27 | H30 | 1.093294 |
| C27 | H28 | 1.093305 |
| C27 | H29 | 1.093406 |
Solvation input
| CPCM Dielectric | -0.03620139173178Eh |
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 | -3035.79269643683801 | Eh |
| Nuclear Repulsion | 2508.81207254108813 | Eh |
| Electronic Energy | -5544.56856758619324 | Eh |
| One Electron Energy | -9210.40164428648131 | Eh |
| Two Electron Energy | 3665.83307670028762 | Eh |
| Potential Energy | -6063.71862986431006 | Eh |
| Kinetic Energy | 3027.92593342747250 | Eh |
| Virial Ratio | 2.00259806982810 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.202605043 | -7.948307821 | 4.254297222 |
| y | -2.421645451 | 2.881075306 | 0.459429855 |
| z | -8.318812373 | 7.157997601 | -1.160814772 |
| μ [Debye] | 11.269545682 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3035.79269644 | Eh |
| Dispersion correction | -0.03799789 | Eh |
| Final Single Point Energy | -3035.83069932 | Eh |
| CPCM Dielectric | -0.03620139 | Eh |
| Nuclear Repulsion | 2508.81207254 | Eh |
| Zero point vibrational energy | 0.17011321 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3035.63169487 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04931339 | Eh |
| Rotational entropy | 0.01679991 | Eh |
| Translational entropy | 0.02079766 | Eh |
| Final entropy | 0.08756541 | Eh |
| Final Gibbs free energy | -3035.71926029 | Eh |
Report data
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