Title: /fia bc2f5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4601
Program: Orca 5.0.2 - RELEASE
Author: Martins, Frederico
Formula: C6BF15
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 C9 1.623791
B1 C2 1.622796
B1 C16 1.618838
C2 C5 1.567170
C2 F4 1.377347
C2 F3 1.374090
C5 F6 1.349169
C5 F7 1.347703
C5 F8 1.342280
C9 C12 1.568076
C9 F10 1.376497
C9 F11 1.373177
C12 F14 1.353630
C12 F13 1.344981
C12 F15 1.342169
C16 C19 1.561507
C16 F18 1.390668
C16 F17 1.368264
C19 F20 1.352427
C19 F22 1.345587
C19 F21 1.342807

Solvation input

CPCM Dielectric -0.00467290Eh

Parameters:

Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):

B 2.3040
C 2.0400
F 1.7640

Total SCF energy

Value Units
Total Energy -1751.87033840 Eh
Nuclear Repulsion 2372.93533598 Eh
Electronic Energy -4124.80567439 Eh
One Electron Energy -7160.50396240 Eh
Two Electron Energy 3035.69828801 Eh
Potential Energy -3497.71461286 Eh
Kinetic Energy 1745.84427446 Eh
Virial Ratio 2.00345166

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -0.01412 -0.13621 -0.15033
y 0.02300 0.02751 0.05051
z 0.00020 -0.02417 -0.02397
μ [Debye] 0.40768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1751.8703384 Eh
CPCM Dielectric -0.0046729 Eh
Nuclear Repulsion 2372.93533598 Eh

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