GENERAL INFO
| Title: | S_12_R_1_12_R_1_12_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487317 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4N2S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | S2 | 1.548386 |
| N1 | H4 | 1.033399 |
| N1 | H5 | 1.036175 |
| S2 | N3 | 1.548372 |
| N3 | H7 | 1.033341 |
| N3 | H6 | 1.036153 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -508.69692358 | Eh |
| Nuclear Repulsion | 121.97046979 | Eh |
| Electronic Energy | -630.66739337 | Eh |
| One Electron Energy | -923.87559656 | Eh |
| Two Electron Energy | 293.20820319 | Eh |
| Potential Energy | -1016.65630036 | Eh |
| Kinetic Energy | 507.95937677 | Eh |
| Virial Ratio | 2.00145198 | |
| MP2 Energy | -509.00812214 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.07439 | -0.04993 | 0.02446 |
| y | 1.83601 | -1.23294 | 0.60307 |
| z | 1.88481 | -1.26635 | 0.61846 |
| μ [Debye] | 2.19654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -508.69692358 | Eh |
| Dispersion correction | -0.00292192 | Eh |
| Final Single Point Energy | -509.01104405 | Eh |
| Nuclear Repulsion | 121.97046979 | Eh |
| MP2 Energy | -509.00812214 | Eh |
Report data
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