GENERAL INFO
| Title: | /Fragment cis_CHFCHF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337083 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Lee, Arthur |
| Formula: | C2H2F2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F6 | 1.331896 |
| C1 | H2 | 1.079610 |
| C1 | C3 | 1.317535 |
| C3 | F4 | 1.331922 |
| C3 | H5 | 1.079653 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -277.06487682 | Eh |
| Nuclear Repulsion | 113.19101656 | Eh |
| Electronic Energy | -390.25589338 | Eh |
| One Electron Energy | -606.71722969 | Eh |
| Two Electron Energy | 216.46133631 | Eh |
| Potential Energy | -552.92174753 | Eh |
| Kinetic Energy | 275.85687071 | Eh |
| Virial Ratio | 2.00437910 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.29343 | 2.47031 | -0.82312 |
| y | 1.90105 | -1.42600 | 0.47505 |
| z | -0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 2.41564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -277.06487682 | Eh |
| Final Single Point Energy | -277.06889498 | |
| Nuclear Repulsion | 113.19101656 | Eh |
| Zero point vibrational energy | 0.03770261 | Eh |
| Total enthalpy | -277.02642341 | Eh |
| Final Gibbs free energy | -277.05682412 | Eh |
Report data
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