GENERAL INFO
| Title: | S_13_P_1_13_O_P_1_13_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487326 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6N2OS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H7 | 1.012658 |
| N1 | H6 | 1.016245 |
| N1 | S2 | 1.709989 |
| S2 | O5 | 1.475670 |
| S2 | N3 | 1.679920 |
| N3 | H8 | 1.014519 |
| N3 | C4 | 1.447027 |
| C4 | H9 | 1.088921 |
| C4 | H10 | 1.093029 |
| C4 | H11 | 1.090123 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -623.74314743 | Eh |
| Nuclear Repulsion | 262.29490477 | Eh |
| Electronic Energy | -886.03805220 | Eh |
| One Electron Energy | -1378.07655299 | Eh |
| Two Electron Energy | 492.03850079 | Eh |
| Potential Energy | -1246.47273866 | Eh |
| Kinetic Energy | 622.72959122 | Eh |
| Virial Ratio | 2.00162760 | |
| MP2 Energy | -624.28904297 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.66574 | -4.15383 | 0.51191 |
| y | 3.51103 | -2.85608 | 0.65496 |
| z | -4.01690 | 2.80779 | -1.20912 |
| μ [Debye] | 3.72959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -623.74314743 | Eh |
| Dispersion correction | -0.00583254 | Eh |
| Final Single Point Energy | -624.29487551 | Eh |
| Nuclear Repulsion | 262.29490477 | Eh |
| MP2 Energy | -624.28904297 | Eh |
Report data
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