GENERAL INFO

Title: /fia bch33
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4597
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C3H9B
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 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 -0.00131881Eh

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 -144.64497051 Eh
Nuclear Repulsion 113.22678482 Eh
Electronic Energy -257.87175534 Eh
One Electron Energy -416.71634210 Eh
Two Electron Energy 158.84458677 Eh
Potential Energy -288.57548106 Eh
Kinetic Energy 143.93051054 Eh
Virial Ratio 2.00496392

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 -0.06319 0.02229
z -0.08517 0.06379 -0.02138
μ [Debye] 0.08158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -144.64497051 Eh
CPCM Dielectric -0.00131881 Eh
Nuclear Repulsion 113.22678482 Eh

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