GENERAL INFO
| Title: | C_1_P_1_1_F_P_1_1_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486914 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH2F2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F3 | 1.351326 |
| C1 | H5 | 1.091219 |
| C1 | F2 | 1.351163 |
| C1 | H4 | 1.091066 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -238.53088134 | Eh |
| Nuclear Repulsion | 77.46966792 | Eh |
| Electronic Energy | -316.00054926 | Eh |
| One Electron Energy | -484.92187040 | Eh |
| Two Electron Energy | 168.92132114 | Eh |
| Potential Energy | -475.74355085 | Eh |
| Kinetic Energy | 237.21266951 | Eh |
| Virial Ratio | 2.00555709 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.10501 | 0.07583 | -0.02918 |
| y | -2.60919 | 1.88585 | -0.72334 |
| z | 0.14206 | -0.10257 | 0.03949 |
| μ [Debye] | 1.84280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -238.53088134 | Eh |
| Dispersion correction | -0.00079924 | Eh |
| Final Single Point Energy | -238.51180876 | Eh |
| Nuclear Repulsion | 77.46966792 | Eh |
Report data
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