GENERAL INFO
| Title: | S_12_P_1_12_O_P_1_12_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487314 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4N2OS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | S2 | 1.691653 |
| N1 | H6 | 1.013596 |
| N1 | H5 | 1.010636 |
| S2 | N3 | 1.691003 |
| S2 | O4 | 1.472227 |
| N3 | H7 | 1.013452 |
| N3 | H8 | 1.010387 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -584.56269104 | Eh |
| Nuclear Repulsion | 190.62058896 | Eh |
| Electronic Energy | -775.18328001 | Eh |
| One Electron Energy | -1183.04477331 | Eh |
| Two Electron Energy | 407.86149330 | Eh |
| Potential Energy | -1168.21021136 | Eh |
| Kinetic Energy | 583.64752031 | Eh |
| Virial Ratio | 2.00156802 | |
| MP2 Energy | -585.01715075 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53067 | -0.19529 | 0.33538 |
| y | -3.59270 | 1.70321 | -1.88949 |
| z | 3.08542 | -2.28464 | 0.80078 |
| μ [Debye] | 5.28541 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -584.56269104 | Eh |
| Dispersion correction | -0.0039322 | Eh |
| Final Single Point Energy | -585.02108295 | Eh |
| Nuclear Repulsion | 190.62058896 | Eh |
| MP2 Energy | -585.01715075 | Eh |
Report data
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