GENERAL INFO
| Title: | /Fragment/Carbanions CF2HCF2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337096 |
| Program: | Orca 5.0.4 - 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 | H7 | 1.100723 |
| C1 | F3 | 1.370350 |
| C1 | F4 | 1.370788 |
| C1 | C2 | 1.514824 |
| C2 | F5 | 1.435770 |
| C2 | F6 | 1.435638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -476.18215177 | Eh |
| Nuclear Repulsion | 252.66155186 | Eh |
| Electronic Energy | -728.84370363 | Eh |
| One Electron Energy | -1174.30959671 | Eh |
| Two Electron Energy | 445.46589308 | Eh |
| Potential Energy | -950.95218614 | Eh |
| Kinetic Energy | 474.77003437 | Eh |
| Virial Ratio | 2.00297432 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.11894 | -0.29213 | -0.17319 |
| y | -1.15619 | 0.18897 | -0.96722 |
| z | -0.48368 | -0.35375 | -0.83743 |
| μ [Debye] | 3.28157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -476.18215177 | Eh |
| Final Single Point Energy | -476.20532995 | |
| Nuclear Repulsion | 252.66155186 | Eh |
| Zero point vibrational energy | 0.03109345 | Eh |
| Total enthalpy | -476.16778827 | Eh |
| Final Gibbs free energy | -476.20374153 | Eh |
Report data
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