GENERAL INFO

Title: of_NH2BH2_20250715235443
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100047
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H4BN
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 1.197574
B1 H3 1.197597
B1 N4 1.384418
N4 H6 1.007941
N4 H5 1.008004

Solvation input

CPCM Dielectric -0.00799451791588Eh

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 -81.98415999387917 Eh
Nuclear Repulsion 32.28927359791236 Eh
Electronic Energy -114.26805509925680 Eh
One Electron Energy -173.44453370460536 Eh
Two Electron Energy 59.17647860534856 Eh
Potential Energy -163.59199081133806 Eh
Kinetic Energy 81.60783081745890 Eh
Virial Ratio 2.00461143462154

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.044546036 -0.144180099 -0.188726136
y 0.077225528 0.250172322 0.327397850
z 0.235742655 0.760900720 0.996643375
μ [Debye] 2.709257314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -81.98415999 Eh
Dispersion correction -0.00511743 Eh
Final Single Point Energy -82.00172739 Eh
CPCM Dielectric -0.00799452 Eh
Nuclear Repulsion 32.2892736 Eh
Zero point vibrational energy 0.04690916 Eh
Total enthalpy -81.95062107 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00053554 Eh
Rotational entropy 0.00894112 Eh
Translational entropy 0.01711068 Eh
Final entropy 0.02658733 Eh
Final Gibbs free energy -81.9772084 Eh

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