GENERAL INFO
| Title: | S_7_P_1_7_F_1_P_1_7_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487739 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF2S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.547679 |
| S1 | H4 | 1.360807 |
| S1 | F3 | 1.548385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -597.24626613 | Eh |
| Nuclear Repulsion | 126.84723852 | Eh |
| Electronic Energy | -724.09350465 | Eh |
| One Electron Energy | -1068.89610041 | Eh |
| Two Electron Energy | 344.80259575 | Eh |
| Potential Energy | -1192.69395026 | Eh |
| Kinetic Energy | 595.44768413 | Eh |
| Virial Ratio | 2.00302055 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.10992 | 0.04417 | -0.06575 |
| y | 1.99857 | -0.79710 | 1.20146 |
| z | 0.21381 | 0.15895 | 0.37276 |
| μ [Debye] | 3.20185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -597.24626613 | Eh |
| Dispersion correction | -0.0008044 | Eh |
| Final Single Point Energy | -597.23538966 | Eh |
| Nuclear Repulsion | 126.84723852 | Eh |
Report data
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