GENERAL INFO
| Title: | C_1_P_1_1_F_1_P_1_1_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486911 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH2F |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.232693 |
| C1 | H3 | 1.090608 |
| C1 | H4 | 1.090566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -138.46063710 | Eh |
| Nuclear Repulsion | 34.07450852 | Eh |
| Electronic Energy | -172.53514562 | Eh |
| One Electron Energy | -252.30718133 | Eh |
| Two Electron Energy | 79.77203572 | Eh |
| Potential Energy | -276.14038772 | Eh |
| Kinetic Energy | 137.67975062 | Eh |
| Virial Ratio | 2.00567176 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.70477 | 1.26116 | -1.44361 |
| y | 0.30438 | -0.14203 | 0.16236 |
| z | -0.10221 | 0.04727 | -0.05493 |
| μ [Debye] | 3.69513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -138.4606371 | Eh |
| Dispersion correction | -0.00052319 | Eh |
| Final Single Point Energy | -138.45322859 | Eh |
| Nuclear Repulsion | 34.07450852 | Eh |
Report data
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