GENERAL INFO
| Title: | ea_20250717_zcrqr_AsH3 |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5834 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Andrew, Wang |
| Formula: | H3As |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| As1 | H3 | 1.531085 |
| As1 | H2 | 1.530993 |
| As1 | H4 | 1.531083 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2236.67991806007376 | Eh |
| Nuclear Repulsion | 52.38697972869481 | Eh |
| Electronic Energy | -2289.06691746250772 | Eh |
| One Electron Energy | -3217.92686758708896 | Eh |
| Two Electron Energy | 928.85995012458113 | Eh |
| Potential Energy | -4473.83903571745577 | Eh |
| Kinetic Energy | 2237.15911765738156 | Eh |
| Virial Ratio | 1.99978579994891 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2236.67991806 | Eh |
| Nuclear Repulsion | 52.38697973 | Eh |
| Zero point vibrational energy | 0.02170615 | Eh |
Report data
This HTML file
