GENERAL INFO
| Title: | S_7_R_1_7_R_1_7_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487749 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.489406 |
| S1 | H3 | 1.411306 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -497.04046030 | Eh |
| Nuclear Repulsion | 59.33625479 | Eh |
| Electronic Energy | -556.37671509 | Eh |
| One Electron Energy | -788.21667477 | Eh |
| Two Electron Energy | 231.83995968 | Eh |
| Potential Energy | -993.49200311 | Eh |
| Kinetic Energy | 496.45154281 | Eh |
| Virial Ratio | 2.00118625 | |
| MP2 Energy | -497.25728353 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.02957 | 0.19766 | -1.83191 |
| y | -0.14163 | 0.50155 | 0.35992 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 4.74537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -497.0404603 | Eh |
| Dispersion correction | -0.00066748 | Eh |
| Final Single Point Energy | -497.25795101 | Eh |
| Nuclear Repulsion | 59.33625479 | Eh |
| MP2 Energy | -497.25728353 | Eh |
Report data
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