GENERAL INFO
| Title: | S_36_P_1_36_O_P_1_36_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487626 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4OP2S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | S2 | 2.219723 |
| P1 | H5 | 1.415817 |
| P1 | H6 | 1.413856 |
| S2 | P3 | 2.221466 |
| S2 | O4 | 1.492766 |
| P3 | H8 | 1.416063 |
| P3 | H7 | 1.414170 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1157.47170719 | Eh |
| Nuclear Repulsion | 286.55798554 | Eh |
| Electronic Energy | -1444.02969272 | Eh |
| One Electron Energy | -2170.26450397 | Eh |
| Two Electron Energy | 726.23481125 | Eh |
| Potential Energy | -2313.84455637 | Eh |
| Kinetic Energy | 1156.37284919 | Eh |
| Virial Ratio | 2.00095026 | |
| MP2 Energy | -1157.8715357 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.49127 | -0.13960 | 0.35166 |
| y | 1.56275 | -0.34991 | 1.21284 |
| z | -4.16300 | 2.85764 | -1.30536 |
| μ [Debye] | 4.61644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1157.47170719 | Eh |
| Dispersion correction | -0.00892747 | Eh |
| Final Single Point Energy | -1157.88046317 | Eh |
| Nuclear Repulsion | 286.55798554 | Eh |
| MP2 Energy | -1157.8715357 | Eh |
Report data
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