GENERAL INFO
| Title: | S_2_P_1_2_F_1_P_1_2_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487535 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4FS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C3 | 1.785052 |
| S1 | H4 | 1.351881 |
| S1 | F2 | 1.575090 |
| C3 | H6 | 1.088085 |
| C3 | H7 | 1.089239 |
| C3 | H5 | 1.093336 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -537.47876265 | Eh |
| Nuclear Repulsion | 123.10137900 | Eh |
| Electronic Energy | -660.58014165 | Eh |
| One Electron Energy | -976.89633408 | Eh |
| Two Electron Energy | 316.31619243 | Eh |
| Potential Energy | -1073.51607157 | Eh |
| Kinetic Energy | 536.03730892 | Eh |
| Virial Ratio | 2.00268909 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.53114 | 4.61508 | -0.91606 |
| y | 2.43206 | -1.37604 | 1.05602 |
| z | 0.75205 | -0.78374 | -0.03168 |
| μ [Debye] | 3.55429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -537.47876265 | Eh |
| Dispersion correction | -0.00207259 | Eh |
| Final Single Point Energy | -537.46919195 | Eh |
| Nuclear Repulsion | 123.101379 | Eh |
Report data
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