GENERAL INFO

Title: /hia Hbph3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4520
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C18H16B
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 -1

Bond distances

Atom1 Atom2 Distance
B1 C24 1.626529
B1 C2 1.626496
B1 C13 1.626459
B1 H35 1.243882
C2 C4 1.411664
C2 C3 1.408998
C3 C5 1.401378
C3 H8 1.094161
C4 C6 1.398101
C4 H9 1.095031
C5 C7 1.398267
C5 H10 1.093342
C6 C7 1.400946
C6 H11 1.093366
C7 H12 1.092129
C13 C14 1.411402
C13 C15 1.409562
C14 C16 1.398471
C14 H19 1.094979
C15 C17 1.400973
C15 H20 1.094157
C16 C18 1.400699
C16 H21 1.093353
C17 C18 1.398560
C17 H22 1.093316
C18 H23 1.092119
C24 C26 1.411598
C24 C25 1.409439
C25 C27 1.400895
C25 H30 1.094135
C26 C28 1.398286
C26 H31 1.095006
C27 C29 1.398518
C27 H32 1.093330
C28 C29 1.400716
C28 H33 1.093355
C29 H34 1.092122

Solvation input

CPCM Dielectric -0.06676724Eh

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 -720.73472146 Eh
Nuclear Repulsion 1233.96859511 Eh
Electronic Energy -1954.70331657 Eh
One Electron Energy -3441.32886631 Eh
Two Electron Energy 1486.62554974 Eh
Potential Energy -1438.28227968 Eh
Kinetic Energy 717.54755822 Eh
Virial Ratio 2.00444174

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 0.98099 -0.19714 0.78384
y -0.93464 0.18088 -0.75376
z 0.27155 -0.04670 0.22484
μ [Debye] 2.82256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -720.73472146 Eh
CPCM Dielectric -0.06676724 Eh
Nuclear Repulsion 1233.96859511 Eh

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