GENERAL INFO
| Title: | /Fragment CF2CHF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337085 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2HF3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F4 | 1.333620 |
| C1 | H2 | 1.077580 |
| C1 | C3 | 1.316891 |
| C3 | F5 | 1.309071 |
| C3 | F6 | 1.313748 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -376.31176873 | Eh |
| Nuclear Repulsion | 170.30862480 | Eh |
| Electronic Energy | -546.62039353 | Eh |
| One Electron Energy | -858.71551300 | Eh |
| Two Electron Energy | 312.09511947 | Eh |
| Potential Energy | -750.92911214 | Eh |
| Kinetic Energy | 374.61734341 | Eh |
| Virial Ratio | 2.00452308 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.20882 | 1.68880 | -0.52002 |
| y | -0.92835 | 0.97138 | 0.04303 |
| z | 0.00000 | -0.00000 | 0.00000 |
| μ [Debye] | 1.32631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -376.31176873 | Eh |
| Final Single Point Energy | -376.32085531 | |
| Nuclear Repulsion | 170.3086248 | Eh |
| Zero point vibrational energy | 0.03003564 | Eh |
| Total enthalpy | -376.28546195 | Eh |
| Final Gibbs free energy | -376.3185231 | Eh |
Report data
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