GENERAL INFO

Title: E050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200303
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C8H6F2O2
Calculation type: Single point
Method: DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C8 1.483676
C1 O3 1.340556
C1 O2 1.211145
O3 C4 1.423548
C4 H6 1.098090
C4 H5 1.098086
C4 H7 1.093878
C8 C10 1.402411
C8 C9 1.400249
C9 C11 1.390885
C9 H14 1.091127
C10 C12 1.382983
C10 H15 1.090178
C11 C13 1.387890
C11 H16 1.091168
C12 C13 1.396584
C12 F17 1.334644
C13 F18 1.331837

Solvation input

CPCM Dielectric -0.00885041Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
F 1.7300

Total SCF energy

Value Units
Total Energy -658.67824296 Eh
Nuclear Repulsion 676.12969371 Eh
Electronic Energy -1334.80793667 Eh
One Electron Energy -2243.65119921 Eh
Two Electron Energy 908.84326254 Eh
Potential Energy -1315.50158655 Eh
Kinetic Energy 656.82334359 Eh
Virial Ratio 2.00282405

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.52346 -15.92944 0.59402
y -2.07652 2.31706 0.24054
z -0.00042 0.00043 0.00001
μ [Debye] 1.62898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -658.67824296 Eh
Final Single Point Energy -658.67824296
CPCM Dielectric -0.00885041 Eh
Nuclear Repulsion 676.12969371 Eh

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