GENERAL INFO

Title: /hia frq_HbEt3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4543
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C6H16B
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 C9 1.658781
B1 C2 1.658183
B1 C16 1.657986
B1 H23 1.267991
C2 C5 1.541011
C2 H4 1.110847
C2 H3 1.109214
C5 H8 1.105789
C5 H6 1.102260
C5 H7 1.101081
C9 C12 1.541040
C9 H11 1.110999
C9 H10 1.109338
C12 H15 1.105715
C12 H13 1.102142
C12 H14 1.101033
C16 C19 1.540879
C16 H18 1.111043
C16 H17 1.109225
C19 H22 1.105770
C19 H20 1.102207
C19 H21 1.101063

Solvation input

CPCM Dielectric -0.06996812Eh

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 -263.30000440 Eh
Nuclear Repulsion 313.71934450 Eh
Electronic Energy -577.01934890 Eh
One Electron Energy -984.43160757 Eh
Two Electron Energy 407.41225867 Eh
Potential Energy -525.02473265 Eh
Kinetic Energy 261.72472825 Eh
Virial Ratio 2.00601883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.28013 -0.12261 0.15751
y -2.91071 1.31910 -1.59161
z 1.09011 -0.48995 0.60016
μ [Debye] 4.34211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -263.3000044 Eh
CPCM Dielectric -0.06996812 Eh
Nuclear Repulsion 313.7193445 Eh
Zero point vibrational energy 0.2007061 Eh

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