GENERAL INFO
| Title: | /Fragment/Carbanions CF3CHF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337095 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2HF4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F6 | 1.364308 |
| C1 | F5 | 1.358748 |
| C1 | F4 | 1.400001 |
| C1 | C2 | 1.462962 |
| C2 | F7 | 1.443385 |
| C2 | H3 | 1.099231 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -476.19165667 | Eh |
| Nuclear Repulsion | 259.00167989 | Eh |
| Electronic Energy | -735.19333656 | Eh |
| One Electron Energy | -1186.58633195 | Eh |
| Two Electron Energy | 451.39299540 | Eh |
| Potential Energy | -950.87489455 | Eh |
| Kinetic Energy | 474.68323788 | Eh |
| Virial Ratio | 2.00317774 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.32475 | -0.09965 | -0.42440 |
| y | 0.53733 | -1.46831 | -0.93098 |
| z | 2.42672 | -3.12477 | -0.69805 |
| μ [Debye] | 3.14825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -476.19165667 | Eh |
| Final Single Point Energy | -476.21361764 | |
| Nuclear Repulsion | 259.00167989 | Eh |
| Zero point vibrational energy | 0.03054031 | Eh |
| Total enthalpy | -476.1767176 | Eh |
| Final Gibbs free energy | -476.21237541 | Eh |
Report data
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