GENERAL INFO
| Title: | H-_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337169 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | H |
| Calculation type: | Single point |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -0.43959727 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -0.43959727 | Eh |
| One Electron Energy | -0.95692975 | Eh |
| Two Electron Energy | 0.51733247 | Eh |
| Potential Energy | -1.17005742 | Eh |
| Kinetic Energy | 0.73046015 | Eh |
| Virial Ratio | 1.60180870 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
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 | -0.43959727 | Eh |
| Final Single Point Energy | -0.43959727 | |
| Nuclear Repulsion | 0 | Eh |
Report data
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