GENERAL INFO

Title: E040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200312
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H7F3O2
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 1.486579
C1 O3 1.339218
C1 O2 1.210813
O3 C4 1.424019
C4 H6 1.098106
C4 H5 1.098072
C4 H7 1.093868
C8 C10 1.402013
C8 C9 1.396858
C9 C11 1.394056
C9 H14 1.092539
C10 C12 1.391293
C10 H15 1.090800
C11 C18 1.499240
C11 C13 1.396131
C12 C13 1.394432
C12 H16 1.091731
C13 H17 1.091263
C18 F20 1.346642
C18 F19 1.345055
C18 F21 1.339736

Solvation input

CPCM Dielectric -0.01003111Eh

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 -797.28368728 Eh
Nuclear Repulsion 894.42855248 Eh
Electronic Energy -1691.71223977 Eh
One Electron Energy -2870.17789195 Eh
Two Electron Energy 1178.46565218 Eh
Potential Energy -1592.35780367 Eh
Kinetic Energy 795.07411639 Eh
Virial Ratio 2.00277908

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.57422 -21.35613 1.21809
y 6.53088 -4.85236 1.67852
z -0.02461 0.01462 -0.00999
μ [Debye] 5.27156

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -797.28368728 Eh
Final Single Point Energy -797.28368728
CPCM Dielectric -0.01003111 Eh
Nuclear Repulsion 894.42855248 Eh

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