GENERAL INFO
| Title: | Cu_2TFA_1H2O_2ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451414 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CuF6N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.236142 |
| O2 | C3 | 1.236290 |
| C3 | O5 | 1.276927 |
| C3 | C8 | 1.563648 |
| O4 | Cu18 | 1.987535 |
| O4 | C6 | 1.277154 |
| O5 | Cu18 | 1.988542 |
| C6 | C7 | 1.563713 |
| C7 | F10 | 1.348872 |
| C7 | F9 | 1.359222 |
| C7 | F11 | 1.357667 |
| C8 | F14 | 1.357259 |
| C8 | F13 | 1.348825 |
| C8 | F12 | 1.359660 |
| O15 | H17 | 0.987092 |
| O15 | H16 | 0.987436 |
| Cu18 | N20 | 1.989543 |
| Cu18 | N26 | 1.982344 |
| C19 | N20 | 1.154143 |
| C19 | C21 | 1.447784 |
| C21 | H23 | 1.093268 |
| C21 | H24 | 1.093475 |
| C21 | H22 | 1.093264 |
| C25 | C27 | 1.448268 |
| C25 | N26 | 1.154185 |
| C27 | H30 | 1.093459 |
| C27 | H28 | 1.093323 |
| C27 | H29 | 1.093238 |
Solvation input
| CPCM Dielectric | -0.03811034458278Eh |
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 | -3035.79060759270124 | Eh |
| Nuclear Repulsion | 2515.47817610526636 | Eh |
| Electronic Energy | -5551.23067335338601 | Eh |
| One Electron Energy | -9223.61983510141727 | Eh |
| Two Electron Energy | 3672.38916174803171 | Eh |
| Potential Energy | -6063.71780994223718 | Eh |
| Kinetic Energy | 3027.92720234953595 | Eh |
| Virial Ratio | 2.00259695980705 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.037456439 | 2.190044684 | 2.152588245 |
| y | 0.708072865 | 0.221606299 | 0.929679164 |
| z | 0.974966312 | -0.171566453 | 0.803399859 |
| μ [Debye] | 6.300066105 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3035.79060759 | Eh |
| Dispersion correction | -0.03843025 | Eh |
| Final Single Point Energy | -3035.82904423 | Eh |
| CPCM Dielectric | -0.03811034 | Eh |
| Nuclear Repulsion | 2515.47817611 | Eh |
| Zero point vibrational energy | 0.17009733 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3035.6299039 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.04902249 | Eh |
| Rotational entropy | 0.01679618 | Eh |
| Translational entropy | 0.02079766 | Eh |
| Final entropy | 0.08727078 | Eh |
| Final Gibbs free energy | -3035.71717469 | Eh |
Report data
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