GENERAL INFO

Title: acifluorfen_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291933
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 1.721350
F2 C23 1.340826
F3 C23 1.336749
F4 C23 1.336499
O5 C11 1.357542
O5 C12 1.351312
O6 C24 1.318064
O6 H31 0.971167
O7 C24 1.201134
O8 N10 1.206787
O9 N10 1.211135
N10 C16 1.444779
C11 C17 1.390131
C11 C18 1.387099
C12 C15 1.390443
C12 C21 1.389981
C13 C23 1.496975
C13 C20 1.389876
C13 C19 1.386930
C14 C24 1.500097
C14 C16 1.392360
C14 C15 1.380936
C15 H25 1.083091
C16 C22 1.387029
C17 C19 1.383329
C18 C20 1.382779
C18 H26 1.082718
C19 H27 1.081550
C20 H28 1.081812
C21 C22 1.380032
C21 H29 1.081544
C22 H30 1.080612

Solvation input

CPCM Dielectric -0.03469334Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1728.41199793 Eh
Nuclear Repulsion 2132.65941958 Eh
Electronic Energy -3861.07141751 Eh
One Electron Energy -6613.85591444 Eh
Two Electron Energy 2752.78449694 Eh
Potential Energy -3451.59820521 Eh
Kinetic Energy 1723.18620728 Eh
Virial Ratio 2.00303263
Dispersion correction -0.014647570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.81200 -22.41242 -1.60042
y 2.22241 -1.75627 0.46614
z 5.59452 -4.56052 1.03400
μ [Debye] 4.98593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.41199793 Eh
CPCM Dielectric -0.03469334 Eh
Nuclear Repulsion 2132.65941958 Eh
Dispersion correction -0.014647570 Eh

Report data Creative Commons License
This HTML file Creative Commons License