GENERAL INFO
| Title: | Cu_2TFA_1H2O_3ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451424 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11CuF6N3O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.257356 |
| O2 | C3 | 1.240020 |
| C3 | O5 | 1.272693 |
| C3 | C8 | 1.562255 |
| O4 | C6 | 1.253168 |
| O5 | Cu18 | 1.997101 |
| C6 | C7 | 1.563689 |
| C7 | F9 | 1.360442 |
| C7 | F11 | 1.363893 |
| C7 | F10 | 1.353578 |
| C8 | F12 | 1.356643 |
| C8 | F14 | 1.359804 |
| C8 | F13 | 1.348774 |
| O15 | Cu18 | 1.999988 |
| O15 | H17 | 1.019247 |
| O15 | H16 | 0.999927 |
| Cu18 | N20 | 1.986964 |
| Cu18 | N26 | 1.997846 |
| C19 | N20 | 1.153525 |
| C19 | C21 | 1.448282 |
| C21 | H23 | 1.093309 |
| C21 | H24 | 1.093230 |
| C21 | H22 | 1.093372 |
| C25 | C27 | 1.448317 |
| C25 | N26 | 1.153753 |
| C27 | H30 | 1.093270 |
| C27 | H28 | 1.093361 |
| C27 | H29 | 1.093261 |
| C31 | N32 | 1.159621 |
| C31 | C33 | 1.452234 |
| C33 | H34 | 1.093557 |
| C33 | H36 | 1.093138 |
| C33 | H35 | 1.093133 |
Solvation input
| CPCM Dielectric | -0.05443112606700Eh |
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 | -3168.62892885071778 | Eh |
| Nuclear Repulsion | 3017.78845507395545 | Eh |
| Electronic Energy | -6186.36295279860587 | Eh |
| One Electron Energy | -10408.27916665272642 | Eh |
| Two Electron Energy | 4221.91621385412054 | Eh |
| Potential Energy | -6328.77724733846480 | Eh |
| Kinetic Energy | 3160.14831848774702 | Eh |
| Virial Ratio | 2.00268361149803 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.297473140 | 7.163325014 | 0.865851874 |
| y | 30.256957046 | -23.178545735 | 7.078411311 |
| z | 5.084309090 | -4.269683685 | 0.814625405 |
| μ [Debye] | 18.243881651 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3168.62892885 | Eh |
| Dispersion correction | -0.04834721 | Eh |
| Final Single Point Energy | -3168.67726446 | Eh |
| CPCM Dielectric | -0.05443113 | Eh |
| Nuclear Repulsion | 3017.78845507 | Eh |
| Zero point vibrational energy | 0.21549137 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3168.42744295 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.06001579 | Eh |
| Rotational entropy | 0.01706578 | Eh |
| Translational entropy | 0.02093951 | Eh |
| Final entropy | 0.09867554 | Eh |
| Final Gibbs free energy | -3168.5261185 | Eh |
Report data
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