GENERAL INFO

Title: spx_NH3BH2Cl_20250715235547
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100059
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: H5BClN
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 1.203577
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 -0.03492368172858Eh

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 -543.02581639743528 Eh
Nuclear Repulsion 97.53678140962528 Eh
Electronic Energy -640.52856844811038 Eh
One Electron Energy -940.12692180126044 Eh
Two Electron Energy 299.59835335315006 Eh
Potential Energy -1085.02134407515291 Eh
Kinetic Energy 541.99552767771763 Eh
Virial Ratio 2.00190091738235

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.852856079 -2.353491962 0.499364117
y 4.931791088 -4.069443454 0.862347634
z 5.606039026 -2.472691361 3.133347665
μ [Debye] 8.357405368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -543.0258164 Eh
Dispersion correction -0.00770669 Eh
Final Single Point Energy -543.03352309 Eh
CPCM Dielectric -0.03492368 Eh
Nuclear Repulsion 97.53678141 Eh

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