GENERAL INFO
| Title: | Cu_2TFA_3ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451438 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H9CuF6N3O4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.227770 |
| O2 | C3 | 1.228024 |
| C3 | O5 | 1.282465 |
| C3 | C8 | 1.566683 |
| O4 | Cu15 | 1.986875 |
| O4 | C6 | 1.282613 |
| O5 | Cu15 | 1.987469 |
| C6 | C7 | 1.566882 |
| C7 | F9 | 1.360371 |
| C7 | F11 | 1.360319 |
| C7 | F10 | 1.350684 |
| C8 | F14 | 1.360046 |
| C8 | F13 | 1.350539 |
| C8 | F12 | 1.360627 |
| Cu15 | N19 | 2.048730 |
| Cu15 | N21 | 2.064844 |
| Cu15 | N17 | 1.988700 |
| C16 | N17 | 1.154099 |
| C16 | C26 | 1.448626 |
| C18 | N19 | 1.154784 |
| C18 | C30 | 1.449544 |
| C20 | N21 | 1.154955 |
| C20 | C22 | 1.449756 |
| C22 | H24 | 1.093232 |
| C22 | H23 | 1.093242 |
| C22 | H25 | 1.093337 |
| C26 | H29 | 1.093347 |
| C26 | H28 | 1.093333 |
| C26 | H27 | 1.093301 |
| C30 | H32 | 1.093316 |
| C30 | H31 | 1.093243 |
| C30 | H33 | 1.093340 |
Solvation input
| CPCM Dielectric | -0.05191567344128Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Cu | 1.6800 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3092.14497438246690 | Eh |
| Nuclear Repulsion | 2752.18725538475974 | Eh |
| Electronic Energy | -5844.28031409378491 | Eh |
| One Electron Energy | -9772.37762146872046 | Eh |
| Two Electron Energy | 3928.09730737493510 | Eh |
| Potential Energy | -6176.12496437630216 | Eh |
| Kinetic Energy | 3083.97998999383481 | Eh |
| Virial Ratio | 2.00264754778407 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.262628708 | -0.669907214 | 0.592721494 |
| y | -2.663174676 | 1.784073671 | -0.879101005 |
| z | -3.812103170 | 2.478777973 | -1.333325197 |
| μ [Debye] | 4.329938851 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3092.14497438 | Eh |
| Dispersion correction | -0.04197209 | Eh |
| Final Single Point Energy | -3092.18742418 | Eh |
| CPCM Dielectric | -0.05191567 | Eh |
| Nuclear Repulsion | 2752.18725538 | Eh |
| Zero point vibrational energy | 0.19045389 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
| Total enthalpy | -3091.96452523 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.05665573 | Eh |
| Rotational entropy | 0.01698596 | Eh |
| Translational entropy | 0.02087901 | Eh |
| Final entropy | 0.09517514 | Eh |
| Final Gibbs free energy | -3092.05970037 | Eh |
Report data
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