GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 NH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477121 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | H3N |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
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 | -56.21942304 | Eh |
| Nuclear Repulsion | 11.84132635 | Eh |
| Electronic Energy | -68.06074938 | Eh |
| One Electron Energy | -99.39845843 | Eh |
| Two Electron Energy | 31.33770905 | Eh |
| Potential Energy | -112.29915153 | Eh |
| Kinetic Energy | 56.07972849 | Eh |
| Virial Ratio | 2.00249100 | |
| T1 diagnostic | 0.008419438 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30106 | -0.10119 | 0.19987 |
| y | 0.35584 | -0.11961 | 0.23623 |
| z | 0.77362 | -0.26004 | 0.51359 |
| μ [Debye] | 1.52407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -56.21942304 | Eh |
| Final Single Point Energy | -56.49614818 | Eh |
| Nuclear Repulsion | 11.84132635 | Eh |
Report data
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