GENERAL INFO

Title: /hia frq_Hbh3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4541
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: H4B
Calculation type: Single point Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
B1 H2 1.238711
B1 H4 1.238672
B1 H5 1.238195
B1 H3 1.238131

Solvation input

CPCM Dielectric -0.09223682Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
H 1.3200

Total SCF energy

Value Units
Total Energy -27.35663936 Eh
Nuclear Repulsion 10.11594808 Eh
Electronic Energy -37.47258743 Eh
One Electron Energy -57.73874289 Eh
Two Electron Energy 20.26615546 Eh
Potential Energy -54.41580183 Eh
Kinetic Energy 27.05916247 Eh
Virial Ratio 2.01099357

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.00020 -0.00045 -0.00026
y 0.00157 -0.00206 -0.00049
z -0.00336 0.00460 0.00124
μ [Debye] 0.00345

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -27.35663936 Eh
CPCM Dielectric -0.09223682 Eh
Nuclear Repulsion 10.11594808 Eh
Zero point vibrational energy 0.03304568 Eh

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