GENERAL INFO

Title: ea_20250717_6obk1_NH3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5846
Program: Orca 6.0.1 - RELEASE
Author: Andrew, Wang
Formula: H3N
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
N1 H3 1.022858
N1 H2 1.022853
N1 H4 1.022845

Total SCF energy

Value Units
Total Energy -56.47304535618169 Eh
Nuclear Repulsion 11.88087077699728 Eh
Electronic Energy -68.35391383053334 Eh
One Electron Energy -99.54350989965378 Eh
Two Electron Energy 31.18959606912044 Eh
Potential Energy -112.40528698333020 Eh
Kinetic Energy 55.93224162714851 Eh
Virial Ratio 2.00966890854542

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -56.47304536 Eh
Nuclear Repulsion 11.88087078 Eh
Zero point vibrational energy 0.03401484 Eh

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