GENERAL INFO

Title: /hia bEt3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4547
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C6H15B
Calculation type: Geometry optimization
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 C2 1.581580
B1 C9 1.580130
B1 C16 1.579342
C2 C5 1.547419
C2 H3 1.106805
C2 H4 1.102788
C5 H7 1.100383
C5 H8 1.100286
C5 H6 1.100128
C9 C12 1.548000
C9 H10 1.106283
C9 H11 1.102336
C12 H14 1.100494
C12 H15 1.100239
C12 H13 1.100115
C16 C19 1.541394
C16 H17 1.110820
C16 H18 1.102922
C19 H21 1.100415
C19 H22 1.100411
C19 H20 1.100003

Solvation input

CPCM Dielectric -0.00144124Eh

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 -262.60174277 Eh
Nuclear Repulsion 303.61166059 Eh
Electronic Energy -566.21340337 Eh
One Electron Energy -953.05585681 Eh
Two Electron Energy 386.84245344 Eh
Potential Energy -523.95998773 Eh
Kinetic Energy 261.35824495 Eh
Virial Ratio 2.00475783

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.19440 -0.20062 -0.00622
y -2.62483 2.67024 0.04541
z 0.93035 -0.94143 -0.01108
μ [Debye] 0.11985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -262.60174277 Eh
CPCM Dielectric -0.00144124 Eh
Nuclear Repulsion 303.61166059 Eh

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