GENERAL INFO
| Title: | S_7_R_1_7_R_1_7_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487748 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.489407 |
| S1 | H3 | 1.411306 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -496.79981417 | Eh |
| Nuclear Repulsion | 59.33509592 | Eh |
| Electronic Energy | -556.13491009 | Eh |
| One Electron Energy | -787.64911740 | Eh |
| Two Electron Energy | 231.51420731 | Eh |
| Potential Energy | -992.48648476 | Eh |
| Kinetic Energy | 495.68667059 | Eh |
| Virial Ratio | 2.00224566 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.02957 | 0.23557 | -1.79400 |
| y | -0.14163 | 0.41715 | 0.27552 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 4.61345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -496.79981417 | Eh |
| Dispersion correction | -0.0004516 | Eh |
| Final Single Point Energy | -496.79542293 | Eh |
| Nuclear Repulsion | 59.33509592 | Eh |
Report data
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