GENERAL INFO
| Title: | /funcionais/b2plyp/SH opt_SH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101827 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | HS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( RI-B2PLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H2 | 1.346250 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -398.65102308 | Eh |
| Nuclear Repulsion | 6.27415805 | Eh |
| Electronic Energy | -404.92518114 | Eh |
| One Electron Energy | -567.96631075 | Eh |
| Two Electron Energy | 163.04112962 | Eh |
| Potential Energy | -796.53223257 | Eh |
| Kinetic Energy | 397.88120949 | Eh |
| Virial Ratio | 2.00193478 | |
| MP2 Energy | -398.71755754 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.22571 | -1.08787 | 0.13784 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.35036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -398.65102308 | Eh |
| Final Single Point Energy | -398.71755807 | Eh |
| Nuclear Repulsion | 6.27415805 | Eh |
| MP2 Energy | -398.71755754 | Eh |
Report data
This HTML file
