Title: ea_20250717_8u4wx_PH3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5841
Program: Orca 6.0.1 - RELEASE
Author: Andrew, Wang
Formula: H3P
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
P1 H3 1.430434
P1 H2 1.430358
P1 H4 1.430437

Total SCF energy

Value Units
Total Energy -342.58955391544612 Eh
Nuclear Repulsion 24.34428891598114 Eh
Electronic Energy -366.93385365848178 Eh
One Electron Energy -521.01638832535605 Eh
Two Electron Energy 154.08253466687427 Eh
Potential Energy -686.91995939553408 Eh
Kinetic Energy 344.33040548008790 Eh
Virial Ratio 1.99494424094725

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -342.58955392 Eh
Nuclear Repulsion 24.34428892 Eh
Zero point vibrational energy 0.0237623 Eh

Report data Creative Commons License
This HTML file Creative Commons License