GENERAL INFO

Title: /hia Hbi3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4526
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: HBI3
Calculation type: Geometry optimization
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 I3 2.272997
B1 I2 2.271878
B1 I4 2.269774
B1 H5 1.195145

Solvation input

CPCM Dielectric -0.06519171Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
I 2.3760
H 1.3200

Total SCF energy

Value Units
Total Energy -918.88515885 Eh
Nuclear Repulsion 460.49762593 Eh
Electronic Energy -1379.38278479 Eh
One Electron Energy -2521.15708923 Eh
Two Electron Energy 1141.77430444 Eh
Potential Energy -1286.62871538 Eh
Kinetic Energy 367.74355653 Eh
Virial Ratio 3.49871179

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -2.54106 2.57107 0.03000
y 3.83066 -3.88411 -0.05345
z 4.72689 -4.79846 -0.07158
μ [Debye] 0.23953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -918.88515885 Eh
Final Single Point Energy -919.26862276
CPCM Dielectric -0.06519171 Eh
Nuclear Repulsion 460.49762593 Eh

Report data Creative Commons License
This HTML file Creative Commons License