GENERAL INFO
| Title: | S_8_R_1_8_R_1_8_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487761 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.475615 |
| S2 | F3 | 1.475597 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -596.14354811 | Eh |
| Nuclear Repulsion | 121.66750967 | Eh |
| Electronic Energy | -717.81105778 | Eh |
| One Electron Energy | -1045.18382802 | Eh |
| Two Electron Energy | 327.37277024 | Eh |
| Potential Energy | -1191.34406897 | Eh |
| Kinetic Energy | 595.20052087 | Eh |
| Virial Ratio | 2.00158439 | |
| MP2 Energy | -596.50113145 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00062 | -0.00042 | -0.00104 |
| y | 0.75308 | 0.48648 | 1.23956 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 3.15072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -596.14354811 | Eh |
| Dispersion correction | -0.00080647 | Eh |
| Final Single Point Energy | -596.50193792 | Eh |
| Nuclear Repulsion | 121.66750967 | Eh |
| MP2 Energy | -596.50113145 | Eh |
Report data
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