GENERAL INFO

Title: of_NH3BH3_20250715235454
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100049
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H6BN
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-3c )

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 -0.03327735452824Eh

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 -83.17333067353782 Eh
Nuclear Repulsion 41.75381075412731 Eh
Electronic Energy -124.89634050287276 Eh
One Electron Energy -193.00724377396818 Eh
Two Electron Energy 68.11090327109542 Eh
Potential Energy -166.12021562191728 Eh
Kinetic Energy 82.94688494837945 Eh
Virial Ratio 2.00273000879176

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000550937 -0.000360965 0.000189972
y -0.000003144 0.000001407 -0.000001737
z 0.253440971 2.556924378 2.810365348
μ [Debye] 7.143381038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -83.17333067 Eh
Dispersion correction -0.00795018 Eh
Final Single Point Energy -83.20125687 Eh
CPCM Dielectric -0.03327735 Eh
Nuclear Repulsion 41.75381075 Eh
Zero point vibrational energy 0.06931204 Eh
Total enthalpy -83.12727581 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00129991 Eh
Rotational entropy 0.0095443 Eh
Translational entropy 0.01720635 Eh
Final entropy 0.02805056 Eh
Final Gibbs free energy -83.15532637 Eh

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