GENERAL INFO
| Title: | S_1_P_1_1_F_1_P_1_1_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487403 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.567143 |
| S1 | H3 | 1.354682 |
| S1 | H4 | 1.354701 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -498.21251266 | Eh |
| Nuclear Repulsion | 65.66361111 | Eh |
| Electronic Energy | -563.87612377 | Eh |
| One Electron Energy | -811.49296342 | Eh |
| Two Electron Energy | 247.61683966 | Eh |
| Potential Energy | -995.34463579 | Eh |
| Kinetic Energy | 497.13212313 | Eh |
| Virial Ratio | 2.00217324 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.81572 | 1.29275 | -1.52297 |
| y | 0.39117 | -0.17981 | 0.21136 |
| z | -0.49300 | 0.35591 | -0.13709 |
| μ [Debye] | 3.92369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -498.21251266 | Eh |
| Dispersion correction | -0.0007465 | Eh |
| Final Single Point Energy | -498.2051835 | Eh |
| Nuclear Repulsion | 65.66361111 | Eh |
Report data
This HTML file
