GENERAL INFO

Title: /fia Fbph3_-1_1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4550
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C18H15BF
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 C13 1.632545
B1 C2 1.632495
B1 C24 1.632329
B1 F35 1.479270
C2 C4 1.409351
C2 C3 1.408354
C3 C5 1.399994
C3 H8 1.093832
C4 C6 1.399264
C4 H9 1.093317
C5 C7 1.398843
C5 H10 1.093093
C6 C7 1.399735
C6 H11 1.093231
C7 H12 1.092099
C13 C14 1.409177
C13 C15 1.408585
C14 C16 1.399496
C14 H19 1.093068
C15 C17 1.399754
C15 H20 1.093762
C16 C18 1.399493
C16 H21 1.093224
C17 C18 1.399026
C17 H22 1.093091
C18 H23 1.092082
C24 C26 1.409018
C24 C25 1.408606
C25 C27 1.399643
C25 H30 1.093822
C26 C28 1.399381
C26 H31 1.093163
C27 C29 1.398994
C27 H32 1.093118
C28 C29 1.399563
C28 H33 1.093222
C29 H34 1.092084

Solvation input

CPCM Dielectric -0.06842136Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
B 2.3040
C 2.0400
H 1.3200
F 1.7640

Total SCF energy

Value Units
Total Energy -820.00330587 Eh
Nuclear Repulsion 1411.38829320 Eh
Electronic Energy -2231.39159907 Eh
One Electron Energy -3936.51476794 Eh
Two Electron Energy 1705.12316887 Eh
Potential Energy -1637.31202641 Eh
Kinetic Energy 817.30872054 Eh
Virial Ratio 2.00329690

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 5.45755 -4.40478 1.05276
y -5.21439 4.21200 -1.00239
z 1.57202 -1.27100 0.30102
μ [Debye] 3.77327

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -820.00330587 Eh
CPCM Dielectric -0.06842136 Eh
Nuclear Repulsion 1411.3882932 Eh

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