GENERAL INFO
| Title: | Cu_2TFA_1H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451412 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H5CuF6NO5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.240557 |
| O2 | C3 | 1.230335 |
| C3 | O5 | 1.283724 |
| C3 | C8 | 1.560921 |
| O4 | C6 | 1.275162 |
| O4 | Cu18 | 1.958274 |
| O5 | Cu18 | 1.963997 |
| C6 | C7 | 1.560717 |
| C7 | F9 | 1.356556 |
| C7 | F10 | 1.347820 |
| C7 | F11 | 1.357037 |
| C8 | F12 | 1.358184 |
| C8 | F13 | 1.349188 |
| C8 | F14 | 1.359708 |
| O15 | H16 | 0.972442 |
| O15 | H17 | 1.011253 |
| O15 | Cu18 | 1.995923 |
| Cu18 | N20 | 1.955219 |
| C19 | N20 | 1.153831 |
| C19 | C21 | 1.446914 |
| C21 | H23 | 1.093446 |
| C21 | H24 | 1.093427 |
| C21 | H22 | 1.093358 |
Solvation input
| CPCM Dielectric | -0.04720436861892Eh |
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 | -2902.94425678431662 | Eh |
| Nuclear Repulsion | 2055.82375477391770 | Eh |
| Electronic Energy | -4958.72080718961570 | Eh |
| One Electron Energy | -8125.60174703095345 | Eh |
| Two Electron Energy | 3166.88093984133775 | Eh |
| Potential Energy | -5798.62063214800764 | Eh |
| Kinetic Energy | 2895.67637536369148 | Eh |
| Virial Ratio | 2.00250990804168 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.669416644 | 3.382808860 | -0.286607785 |
| y | 23.618430797 | -17.420149898 | 6.198280899 |
| z | 2.074715532 | -1.172718728 | 0.901996804 |
| μ [Debye] | 15.937383249 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2902.94425678 | Eh |
| Dispersion correction | -0.02864264 | Eh |
| Final Single Point Energy | -2902.97349044 | Eh |
| CPCM Dielectric | -0.04720437 | Eh |
| Nuclear Repulsion | 2055.82375477 | Eh |
| Zero point vibrational energy | 0.1242666 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -2902.82644228 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.03602617 | Eh |
| Rotational entropy | 0.01648194 | Eh |
| Translational entropy | 0.02064 | Eh |
| Final entropy | 0.07380257 | Eh |
| Final Gibbs free energy | -2902.90024486 | Eh |
Report data
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