GENERAL INFO
| Title: | /Fragment/Carbanions CF2HCH2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337100 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H3F2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.111332 |
| C1 | F5 | 1.405462 |
| C1 | C2 | 1.453846 |
| C1 | F6 | 1.406273 |
| C2 | H7 | 1.096582 |
| C2 | H3 | 1.096627 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -277.64117715 | Eh |
| Nuclear Repulsion | 122.50264254 | Eh |
| Electronic Energy | -400.14381969 | Eh |
| One Electron Energy | -633.67048676 | Eh |
| Two Electron Energy | 233.52666706 | Eh |
| Potential Energy | -554.12723221 | Eh |
| Kinetic Energy | 276.48605506 | Eh |
| Virial Ratio | 2.00417787 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.86392 | -3.06970 | -0.20578 |
| y | -0.83491 | -0.32129 | -1.15621 |
| z | 4.19656 | -5.19192 | -0.99536 |
| μ [Debye] | 3.91297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -277.64117715 | Eh |
| Final Single Point Energy | -277.67388539 | |
| Nuclear Repulsion | 122.50264254 | Eh |
| Zero point vibrational energy | 0.04462752 | Eh |
| Total enthalpy | -277.6238064 | Eh |
| Final Gibbs free energy | -277.65624913 | Eh |
Report data
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