GENERAL INFO

Title: acifluorfen_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365184
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.721184
F2 C23 1.335693
F3 C23 1.341138
F4 C23 1.337950
O5 C11 1.362040
O5 C12 1.355468
O6 C24 1.318647
O6 H31 0.972058
O7 C24 1.203784
O8 N10 1.212185
O9 N10 1.208020
N10 C16 1.443613
C11 C18 1.385676
C11 C17 1.390723
C12 C15 1.391157
C12 C21 1.389672
C13 C23 1.497395
C13 C20 1.388603
C13 C19 1.388475
C14 C15 1.383559
C14 C24 1.498926
C14 C16 1.391460
C15 H25 1.082236
C16 C22 1.387360
C17 C19 1.383013
C18 H26 1.082391
C18 C20 1.383395
C19 H27 1.082080
C20 H28 1.080764
C21 C22 1.377999
C21 H29 1.081404
C22 H30 1.080223

Solvation input

CPCM Dielectric -0.03997379Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1728.40545878 Eh
Nuclear Repulsion 2160.39434669 Eh
Electronic Energy -3888.79980547 Eh
One Electron Energy -6669.42447230 Eh
Two Electron Energy 2780.62466683 Eh
Potential Energy -3451.55940673 Eh
Kinetic Energy 1723.15394795 Eh
Virial Ratio 2.00304762
Dispersion correction -0.014883392 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.64166 -21.53553 -0.89387
y -1.72810 0.70066 -1.02744
z 3.87218 -4.46991 -0.59774
μ [Debye] 3.78031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.40545878 Eh
Final Single Point Energy -1728.42034217
CPCM Dielectric -0.03997379 Eh
Nuclear Repulsion 2160.39434669 Eh
Dispersion correction -0.014883392 Eh

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