GENERAL INFO
| Title: | Co_2TFA_3ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451398 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H9CoF6N3O4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.229380 |
| O2 | C3 | 1.254815 |
| C3 | C8 | 1.549525 |
| C3 | O5 | 1.262910 |
| O4 | Co15 | 2.012270 |
| O4 | C6 | 1.281446 |
| C6 | C7 | 1.565409 |
| C7 | F9 | 1.361419 |
| C7 | F11 | 1.362519 |
| C7 | F10 | 1.352531 |
| C8 | F13 | 1.349876 |
| C8 | F14 | 1.358835 |
| C8 | F12 | 1.358299 |
| Co15 | N19 | 2.059961 |
| Co15 | N21 | 2.041031 |
| Co15 | N17 | 2.080242 |
| C16 | C26 | 1.449880 |
| C16 | N17 | 1.155423 |
| C18 | N19 | 1.155614 |
| C18 | C30 | 1.449262 |
| C20 | N21 | 1.155707 |
| C20 | C22 | 1.448791 |
| C22 | H24 | 1.093269 |
| C22 | H23 | 1.093317 |
| C22 | H25 | 1.093602 |
| C26 | H27 | 1.093395 |
| C26 | H28 | 1.093266 |
| C26 | H29 | 1.093272 |
| C30 | H31 | 1.093423 |
| C30 | H32 | 1.093384 |
| C30 | H33 | 1.093312 |
Solvation input
| CPCM Dielectric | -0.05371081195273Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Co | 2.4000 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2834.46281390845979 | Eh |
| Nuclear Repulsion | 2735.82252049153885 | Eh |
| Electronic Energy | -5570.23162358804620 | Eh |
| One Electron Energy | -9371.16245218025506 | Eh |
| Two Electron Energy | 3800.93082859220931 | Eh |
| Potential Energy | -5661.26959072913996 | Eh |
| Kinetic Energy | 2826.80677682068017 | Eh |
| Virial Ratio | 2.00270836944023 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.441507560 | 10.569847846 | -1.871659714 |
| y | -12.299666701 | 10.733910596 | -1.565756105 |
| z | -15.740605403 | 11.730804233 | -4.009801169 |
| μ [Debye] | 11.931083844 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2834.46281391 | Eh |
| Dispersion correction | -0.04151956 | Eh |
| Final Single Point Energy | -2834.50715156 | Eh |
| CPCM Dielectric | -0.05371081 | Eh |
| Nuclear Repulsion | 2735.82252049 | Eh |
| Zero point vibrational energy | 0.19085495 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Total enthalpy | -2834.28415497 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.05510687 | Eh |
| Rotational entropy | 0.01697938 | Eh |
| Translational entropy | 0.02086306 | Eh |
| Final entropy | 0.09425822 | Eh |
| Final Gibbs free energy | -2834.37841319 | Eh |
Report data
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