GENERAL INFO
| Title: | S_7_P_1_7_O_P_1_7_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487746 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | F2 | 1.631735 |
| S1 | H4 | 1.378927 |
| S1 | O3 | 1.456741 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -573.21597816 | Eh |
| Nuclear Repulsion | 118.51767058 | Eh |
| Electronic Energy | -691.73364874 | Eh |
| One Electron Energy | -1028.06045008 | Eh |
| Two Electron Energy | 336.32680134 | Eh |
| Potential Energy | -1145.65031240 | Eh |
| Kinetic Energy | 572.43433425 | Eh |
| Virial Ratio | 2.00136547 | |
| MP2 Energy | -573.58065142 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.65769 | 1.63879 | -0.01891 |
| y | 1.11448 | -0.07835 | 1.03613 |
| z | -0.06310 | 0.47935 | 0.41625 |
| μ [Debye] | 2.83862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -573.21597816 | Eh |
| Dispersion correction | -0.00135835 | Eh |
| Final Single Point Energy | -573.58200978 | Eh |
| Nuclear Repulsion | 118.51767058 | Eh |
| MP2 Energy | -573.58065142 | Eh |
Report data
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