GENERAL INFO
| Title: | /funcionais/lpno/sp_lpno_geomb3lyp/SH opt_SH |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101807 |
| Program: | Orca 3.0.3 - RELEASE |
| Author: | Dias da Silva, Gabriela |
| Formula: | HS |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | H2 | 1.349478 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -398.14527962 | Eh |
| Nuclear Repulsion | 6.27415805 | Eh |
| Electronic Energy | -404.41943767 | Eh |
| One Electron Energy | -567.92635307 | Eh |
| Two Electron Energy | 163.50691540 | Eh |
| Potential Energy | -796.26676372 | Eh |
| Kinetic Energy | 398.12148410 | Eh |
| Virial Ratio | 2.00005977 | |
| CCSD Energy | -398.36371595 | Eh |
| T1 diagnostic | 0.009246157 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.22865 | -1.10377 | 0.12488 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.31741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -398.14527962 | Eh |
| Final Single Point Energy | -398.36371595 | Eh |
| Nuclear Repulsion | 6.27415805 | Eh |
| CCSD Energy | -398.36371595 | Eh |
Report data
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