GENERAL INFO

Title: /fia frq_bch33
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4586
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C3H9B
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 0

Bond distances

Atom1 Atom2 Distance
B1 C10 1.576126
B1 C2 1.575446
B1 C6 1.574892
C2 H5 1.107982
C2 H4 1.101780
C2 H3 1.099959
C6 H8 1.108657
C6 H9 1.101410
C6 H7 1.100177
C10 H13 1.107591
C10 H12 1.102362
C10 H11 1.099694

Solvation input

CPCM Dielectric -0.00128816Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -144.64773146 Eh
Nuclear Repulsion 112.21282905 Eh
Electronic Energy -256.86056052 Eh
One Electron Energy -414.71224858 Eh
Two Electron Energy 157.85168806 Eh
Potential Energy -288.41479825 Eh
Kinetic Energy 143.76706678 Eh
Virial Ratio 2.00612564

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.03485 0.02612 -0.00873
y 0.08548 -0.06318 0.02230
z -0.08517 0.06379 -0.02137
μ [Debye] 0.08158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -144.64773146 Eh
CPCM Dielectric -0.00128816 Eh
Nuclear Repulsion 112.21282905 Eh
Zero point vibrational energy 0.10894792 Eh

Report data Creative Commons License
This HTML file Creative Commons License