GENERAL INFO
| Title: | /Gas-phase/PBE0 NH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477130 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | H3N |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H2 | 1.022218 |
| N1 | H3 | 1.022221 |
| N1 | H4 | 1.022220 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -56.51300258 | Eh |
| Nuclear Repulsion | 11.84132635 | Eh |
| Electronic Energy | -68.35432893 | Eh |
| One Electron Energy | -99.50023536 | Eh |
| Two Electron Energy | 31.14590643 | Eh |
| Potential Energy | -112.73215556 | Eh |
| Kinetic Energy | 56.21915298 | Eh |
| Virial Ratio | 2.00522686 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30106 | -0.07417 | 0.22689 |
| y | 0.35584 | -0.08764 | 0.26820 |
| z | 0.77362 | -0.19056 | 0.58307 |
| μ [Debye] | 1.73024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -56.51300258 | Eh |
| Dispersion correction | -0.00058858 | Eh |
| Final Single Point Energy | -56.51359116 | Eh |
| Nuclear Repulsion | 11.84132635 | Eh |
Report data
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