GENERAL INFO
| Title: | Cu_2TFA_2H2O_2ACN_iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451433 |
| 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 | 1.238050 |
| O2 | C3 | 1.238027 |
| C3 | O5 | 1.273096 |
| C3 | C8 | 1.564106 |
| O4 | Cu18 | 2.000159 |
| O4 | C6 | 1.273044 |
| O5 | Cu18 | 2.000179 |
| C6 | C7 | 1.564091 |
| C7 | F11 | 1.358081 |
| C7 | F9 | 1.359397 |
| C7 | F10 | 1.349402 |
| C8 | F14 | 1.358076 |
| C8 | F12 | 1.359382 |
| C8 | F13 | 1.349412 |
| O15 | H17 | 0.990825 |
| O15 | H16 | 0.969552 |
| Cu18 | N23 | 1.980429 |
| Cu18 | N29 | 1.980337 |
| O19 | H20 | 0.969546 |
| O19 | H21 | 0.990749 |
| C22 | N23 | 1.153781 |
| C22 | C24 | 1.448040 |
| C24 | H25 | 1.093226 |
| C24 | H27 | 1.093372 |
| C24 | H26 | 1.093349 |
| C28 | N29 | 1.153777 |
| C28 | C30 | 1.448046 |
| C30 | H31 | 1.093225 |
| C30 | H32 | 1.093409 |
| C30 | H33 | 1.093321 |
Solvation input
| CPCM Dielectric | -0.04434854175766Eh |
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 | -3112.26088090347639 | Eh |
| Nuclear Repulsion | 2759.97305357178084 | Eh |
| Electronic Energy | -5872.18958593349998 | Eh |
| One Electron Energy | -9818.55237039569329 | Eh |
| Two Electron Energy | 3946.36278446219285 | Eh |
| Potential Energy | -6216.48526754516479 | Eh |
| Kinetic Energy | 3104.22438664168840 | Eh |
| Virial Ratio | 2.00258888961003 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.089841391 | -0.070140838 | 0.019700553 |
| y | -0.033544883 | 0.018948439 | -0.014596444 |
| z | 0.035004554 | -0.030157040 | 0.004847513 |
| μ [Debye] | 0.063527987 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3112.2608809 | Eh |
| Dispersion correction | -0.04281126 | Eh |
| Final Single Point Energy | -3112.31347546 | Eh |
| CPCM Dielectric | -0.04434854 | Eh |
| Nuclear Repulsion | 2759.97305357 | Eh |
| Zero point vibrational energy | 0.19361799 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -3112.08749988 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.05515844 | Eh |
| Rotational entropy | 0.01686889 | Eh |
| Translational entropy | 0.02086166 | Eh |
| Final entropy | 0.09354345 | Eh |
| Final Gibbs free energy | -3112.18104333 | Eh |
Report data
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