GENERAL INFO
| Title: | S_1_P_1_1_F_1_P_1_1_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487404 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2FS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.567142 |
| S1 | H3 | 1.354683 |
| S1 | H4 | 1.354701 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -498.42160292 | Eh |
| Nuclear Repulsion | 65.66517407 | Eh |
| Electronic Energy | -564.08677699 | Eh |
| One Electron Energy | -811.91808341 | Eh |
| Two Electron Energy | 247.83130642 | Eh |
| Potential Energy | -996.29018225 | Eh |
| Kinetic Energy | 497.86857933 | Eh |
| Virial Ratio | 2.00111078 | |
| MP2 Energy | -498.65058376 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.81572 | 1.30515 | -1.51057 |
| y | 0.39117 | -0.18186 | 0.20931 |
| z | -0.49300 | 0.44920 | -0.04380 |
| μ [Debye] | 3.87785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -498.42160292 | Eh |
| Dispersion correction | -0.00100234 | Eh |
| Final Single Point Energy | -498.6515861 | Eh |
| Nuclear Repulsion | 65.66517407 | Eh |
| MP2 Energy | -498.65058376 | Eh |
Report data
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