GENERAL INFO

Title: of_NH3BH2Cl_20250715235448
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100048
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H5BClN
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 1.203577
B1 N5 1.589522
B1 H3 1.203627
B1 Cl4 1.914458
N5 H7 1.016266
N5 H8 1.016232
N5 H6 1.017367

Solvation input

CPCM Dielectric -0.02793210437680Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
B 1.9200
H 1.2000
Cl 2.3800
N 1.8900

Total SCF energy

Value Units
Total Energy -542.26077348376259 Eh
Nuclear Repulsion 122.01606742538689 Eh
Electronic Energy -664.24996240174960 Eh
One Electron Energy -987.64310736804191 Eh
Two Electron Energy 323.39314496629231 Eh
Potential Energy -1086.83630167995170 Eh
Kinetic Energy 544.57552819618923 Eh
Virial Ratio 1.99574943310418

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.852858564 -2.372728680 0.480129885
y 4.931792325 -4.102797320 0.828995005
z 5.606039376 -2.461968241 3.144071135
μ [Debye] 8.354337773

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -542.26077348 Eh
Dispersion correction -0.0116288 Eh
Final Single Point Energy -542.80656777 Eh
CPCM Dielectric -0.0279321 Eh
Nuclear Repulsion 122.01606743 Eh
Zero point vibrational energy 0.06353245 Eh
Total enthalpy -542.73773718 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00232633 Eh
Rotational entropy 0.01131475 Eh
Translational entropy 0.01826788 Eh
Final entropy 0.03190895 Eh
Final Gibbs free energy -542.76964613 Eh

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