GENERAL INFO
| Title: | /Fragment/Carbanions CFHCF2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337098 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H2F3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.092329 |
| C1 | H5 | 1.092338 |
| C1 | F3 | 1.440038 |
| C1 | C2 | 1.486329 |
| C2 | F6 | 1.431507 |
| C2 | F7 | 1.431720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -376.91386509 | Eh |
| Nuclear Repulsion | 181.17104981 | Eh |
| Electronic Energy | -558.08491489 | Eh |
| One Electron Energy | -892.19843376 | Eh |
| Two Electron Energy | 334.11351887 | Eh |
| Potential Energy | -752.93048358 | Eh |
| Kinetic Energy | 376.01661850 | Eh |
| Virial Ratio | 2.00238619 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.31132 | 2.10866 | -0.20267 |
| y | 0.99976 | -1.63672 | -0.63696 |
| z | -3.20379 | 2.50498 | -0.69881 |
| μ [Debye] | 2.45797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -376.91386509 | Eh |
| Final Single Point Energy | -376.93184857 | |
| Nuclear Repulsion | 181.17104981 | Eh |
| Zero point vibrational energy | 0.03840207 | Eh |
| Total enthalpy | -376.88750607 | Eh |
| Final Gibbs free energy | -376.92181183 | Eh |
Report data
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