GENERAL INFO

Title: spx_NH3BH3_20250715235552
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100060
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BN
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

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 1.217004
B1 N5 1.608494
B1 H4 1.217138
B1 H3 1.217137
N5 H7 1.015215
N5 H8 1.015150
N5 H6 1.015150

Solvation input

CPCM Dielectric -0.03267406197085Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
B 1.9200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -83.28896609137661 Eh
Nuclear Repulsion 40.93025491403451 Eh
Electronic Energy -124.18903330216180 Eh
One Electron Energy -191.37001281445484 Eh
Two Electron Energy 67.18097951229304 Eh
Potential Energy -166.16087587980172 Eh
Kinetic Energy 82.87190978842513 Eh
Virial Ratio 2.00503254123160

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000550634 -0.000484119 0.000066515
y -0.000005324 0.000004469 -0.000000855
z 0.253440781 2.528920326 2.782361107
μ [Debye] 7.072199899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -83.28896609 Eh
Dispersion correction -0.00607322 Eh
Final Single Point Energy -83.29503931 Eh
CPCM Dielectric -0.03267406 Eh
Nuclear Repulsion 40.93025491 Eh

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