GENERAL INFO
| Title: | Cu_2TFA_1H2O_3ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451422 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11CuF6N3O5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.241072 |
| O2 | C3 | 1.241678 |
| C3 | O5 | 1.271824 |
| C3 | C8 | 1.561542 |
| O4 | Cu18 | 2.002379 |
| O4 | C6 | 1.272219 |
| O5 | Cu18 | 2.004928 |
| C6 | C7 | 1.562094 |
| C7 | F10 | 1.349344 |
| C7 | F9 | 1.359345 |
| C7 | F11 | 1.357957 |
| C8 | F14 | 1.357011 |
| C8 | F13 | 1.349178 |
| C8 | F12 | 1.360193 |
| O15 | H17 | 1.000613 |
| O15 | H16 | 1.000640 |
| O15 | Cu18 | 1.987276 |
| Cu18 | N32 | 1.985591 |
| C19 | C21 | 1.453115 |
| C19 | N20 | 1.160084 |
| C21 | H23 | 1.093173 |
| C21 | H24 | 1.093126 |
| C21 | H22 | 1.093055 |
| C25 | C27 | 1.452041 |
| C25 | N26 | 1.157144 |
| C27 | H29 | 1.093191 |
| C27 | H28 | 1.093255 |
| C27 | H30 | 1.093187 |
| C31 | C33 | 1.448583 |
| C31 | N32 | 1.153579 |
| C33 | H34 | 1.093293 |
| C33 | H35 | 1.093234 |
| C33 | H36 | 1.093330 |
Solvation input
| CPCM Dielectric | -0.04489354573707Eh |
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 | -3168.63058211385533 | Eh |
| Nuclear Repulsion | 3014.22511671561597 | Eh |
| Electronic Energy | -6182.81080528373423 | Eh |
| One Electron Energy | -10400.95217622095515 | Eh |
| Two Electron Energy | 4218.14137093722093 | Eh |
| Potential Energy | -6328.78441767104960 | Eh |
| Kinetic Energy | 3160.15383555719382 | Eh |
| Virial Ratio | 2.00268238414892 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.807777926 | -2.356039117 | 2.451738808 |
| y | 8.244021947 | -5.370142870 | 2.873879077 |
| z | 1.968257407 | -0.725697822 | 1.242559585 |
| μ [Debye] | 10.107973082 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3168.63058211 | Eh |
| Dispersion correction | -0.04804936 | Eh |
| Final Single Point Energy | -3168.6786229 | Eh |
| CPCM Dielectric | -0.04489355 | Eh |
| Nuclear Repulsion | 3014.22511672 | Eh |
| Zero point vibrational energy | 0.21546331 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Total enthalpy | -3168.4295292 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.05820538 | Eh |
| Rotational entropy | 0.01706836 | Eh |
| Translational entropy | 0.02093951 | Eh |
| Final entropy | 0.09686771 | Eh |
| Final Gibbs free energy | -3168.52639691 | Eh |
Report data
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