GENERAL INFO

Title: /hia frq_Hbch33_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4545
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C3H10B
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 C6 1.647521
B1 C2 1.647473
B1 C10 1.647410
B1 H14 1.264882
C2 H5 1.109935
C2 H3 1.107421
C2 H4 1.107399
C6 H9 1.109743
C6 H7 1.107510
C6 H8 1.107398
C10 H13 1.109925
C10 H11 1.107473
C10 H12 1.107462

Solvation input

CPCM Dielectric -0.07621962Eh

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 -145.34556887 Eh
Nuclear Repulsion 118.48950013 Eh
Electronic Energy -263.83506900 Eh
One Electron Energy -434.96049643 Eh
Two Electron Energy 171.12542743 Eh
Potential Energy -289.75616694 Eh
Kinetic Energy 144.41059807 Eh
Virial Ratio 2.00647439

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -0.19964 0.02459 -0.17505
y 0.73771 -0.09873 0.63899
z -0.35382 0.04030 -0.31352
μ [Debye] 1.86305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -145.34556887 Eh
CPCM Dielectric -0.07621962 Eh
Nuclear Repulsion 118.48950013 Eh
Zero point vibrational energy 0.11680953 Eh

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