GENERAL INFO
| Title: | Cu_2TFA_2H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451430 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H7CuF6NO6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.241493 |
| O2 | C3 | 1.241934 |
| C3 | O5 | 1.272123 |
| C3 | C8 | 1.560935 |
| O4 | Cu18 | 1.980029 |
| O4 | C6 | 1.272820 |
| O5 | Cu18 | 1.977447 |
| C6 | C7 | 1.560619 |
| C7 | F9 | 1.359264 |
| C7 | F11 | 1.356124 |
| C7 | F10 | 1.348433 |
| C8 | F12 | 1.357583 |
| C8 | F13 | 1.348318 |
| C8 | F14 | 1.357795 |
| O15 | Cu18 | 2.018534 |
| O15 | H17 | 1.006999 |
| O15 | H16 | 0.971866 |
| Cu18 | O19 | 2.008752 |
| O19 | H21 | 1.008709 |
| O19 | H20 | 0.972066 |
| C22 | N23 | 1.156831 |
| C22 | C24 | 1.451028 |
| C24 | H25 | 1.093234 |
| C24 | H26 | 1.093198 |
| C24 | H27 | 1.093266 |
Solvation input
| CPCM Dielectric | -0.03783390171076Eh |
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 | -2979.42052636764720 | Eh |
| Nuclear Repulsion | 2241.73201865525016 | Eh |
| Electronic Energy | -5221.11471112118670 | Eh |
| One Electron Energy | -8601.62742089588392 | Eh |
| Two Electron Energy | 3380.51270977469721 | Eh |
| Potential Energy | -5951.18697944975429 | Eh |
| Kinetic Energy | 2971.76645308210664 | Eh |
| Virial Ratio | 2.00257559717642 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.994676927 | -2.613930055 | 0.380746871 |
| y | -8.190336009 | 6.705852752 | -1.484483257 |
| z | -12.950901453 | 10.625797874 | -2.325103579 |
| μ [Debye] | 7.078241317 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2979.42052637 | Eh |
| Dispersion correction | -0.03281007 | Eh |
| Final Single Point Energy | -2979.46515908 | Eh |
| CPCM Dielectric | -0.0378339 | Eh |
| Nuclear Repulsion | 2241.73201866 | Eh |
| Zero point vibrational energy | 0.14898367 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -2979.28999081 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04330181 | Eh |
| Rotational entropy | 0.01660598 | Eh |
| Translational entropy | 0.02071136 | Eh |
| Final entropy | 0.0812736 | Eh |
| Final Gibbs free energy | -2979.37126441 | Eh |
Report data
This HTML file
