GENERAL INFO
| Title: | S_7_P_1_7_F_P_1_7_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487743 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF3S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F4 | 1.674574 |
| S1 | F3 | 1.594968 |
| S1 | H5 | 1.342670 |
| S1 | F2 | 1.673805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -697.49413674 | Eh |
| Nuclear Repulsion | 202.42266135 | Eh |
| Electronic Energy | -899.91679809 | Eh |
| One Electron Energy | -1370.66611215 | Eh |
| Two Electron Energy | 470.74931406 | Eh |
| Potential Energy | -1394.05106405 | Eh |
| Kinetic Energy | 696.55692731 | Eh |
| Virial Ratio | 2.00134549 | |
| MP2 Energy | -698.00967619 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.82907 | 0.49711 | -0.33195 |
| y | 1.31813 | -0.87019 | 0.44794 |
| z | 0.50563 | -0.30304 | 0.20259 |
| μ [Debye] | 1.50780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -697.49413674 | Eh |
| Dispersion correction | -0.00167797 | Eh |
| Final Single Point Energy | -698.01135416 | Eh |
| Nuclear Repulsion | 202.42266135 | Eh |
| MP2 Energy | -698.00967619 | Eh |
Report data
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