GENERAL INFO
| Title: | /Orca H2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194868 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | H2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Solvation input
| CPCM Dielectric | -0.00043236Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1.16103983 | Eh |
| Nuclear Repulsion | 0.71065029 | Eh |
| Electronic Energy | -1.87169012 | Eh |
| One Electron Energy | -2.49718934 | Eh |
| Two Electron Energy | 0.62549922 | Eh |
| Potential Energy | -2.29503222 | Eh |
| Kinetic Energy | 1.13399239 | Eh |
| Virial Ratio | 2.02385152 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1.16103983 | Eh |
| Final Single Point Energy | -1.16103983 | |
| CPCM Dielectric | -0.00043236 | Eh |
| Nuclear Repulsion | 0.71065029 | Eh |
Report data
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