GENERAL INFO

Title: acifluorfen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291932
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
Calculation type: Single point
Method:

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 1.720467
F2 C23 1.335416
F3 C23 1.337802
F4 C23 1.340251
O5 C11 1.367724
O5 C12 1.354272
O6 C24 1.318737
O6 H31 0.972239
O7 C24 1.203747
O8 N10 1.212360
O9 N10 1.208220
N10 C16 1.442494
C11 C17 1.389749
C11 C18 1.383475
C12 C15 1.390494
C12 C21 1.390051
C13 C23 1.497434
C13 C20 1.389694
C13 C19 1.386729
C14 C24 1.498838
C14 C16 1.391157
C14 C15 1.384208
C15 H25 1.082815
C16 C22 1.388317
C17 C19 1.384325
C18 C20 1.382882
C18 H26 1.081623
C19 H27 1.081234
C20 H28 1.081525
C21 C22 1.376387
C21 H29 1.081393
C22 H30 1.079991

Solvation input

CPCM Dielectric -0.04013041Eh

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 -1728.40566359 Eh
Nuclear Repulsion 2194.85979336 Eh
Electronic Energy -3923.26545695 Eh
One Electron Energy -6738.71317235 Eh
Two Electron Energy 2815.44771540 Eh
Potential Energy -3451.57798208 Eh
Kinetic Energy 1723.17231849 Eh
Virial Ratio 2.00303704
Dispersion correction -0.015503432 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.60256 -19.09619 -1.49362
y -4.68463 3.22569 -1.45894
z 7.66406 -5.90368 1.76038
μ [Debye] 6.94163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.40566359 Eh
CPCM Dielectric -0.04013041 Eh
Nuclear Repulsion 2194.85979336 Eh
Dispersion correction -0.015503432 Eh

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