GENERAL INFO

Title: ea_20250717_u101k_BH3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5836
Program: Orca 6.0.1 - RELEASE
Author: Andrew, Wang
Formula: H3B
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
B1 H2 1.204918
B1 H3 1.204889
B1 H4 1.204883

Total SCF energy

Value Units
Total Energy -26.56065104151025 Eh
Nuclear Repulsion 7.49660977082931 Eh
Electronic Energy -34.05724941984146 Eh
One Electron Energy -49.15659667068037 Eh
Two Electron Energy 15.09934725083891 Eh
Potential Energy -52.77454510371079 Eh
Kinetic Energy 26.21389406220054 Eh
Virial Ratio 2.01322798430813

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -26.56065104 Eh
Nuclear Repulsion 7.49660977 Eh
Zero point vibrational energy 0.02598378 Eh

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