GENERAL INFO
| Title: | S_35_P_1_35_F_1_P_1_35_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487607 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H3FPS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H4 | 1.353172 |
| S1 | F2 | 1.582360 |
| S1 | P3 | 2.207168 |
| P3 | H6 | 1.417905 |
| P3 | H5 | 1.412135 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -839.79058963 | Eh |
| Nuclear Repulsion | 162.39408115 | Eh |
| Electronic Energy | -1002.18467078 | Eh |
| One Electron Energy | -1474.32729905 | Eh |
| Two Electron Energy | 472.14262827 | Eh |
| Potential Energy | -1678.02788758 | Eh |
| Kinetic Energy | 838.23729794 | Eh |
| Virial Ratio | 2.00185305 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.90545 | 2.16186 | -0.74359 |
| y | 2.57027 | -1.48039 | 1.08988 |
| z | -0.75746 | 0.44353 | -0.31393 |
| μ [Debye] | 3.44722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -839.79058963 | Eh |
| Dispersion correction | -0.00215319 | Eh |
| Final Single Point Energy | -839.78410045 | Eh |
| Nuclear Repulsion | 162.39408115 | Eh |
Report data
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