GENERAL INFO

Title: acifluorfen_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365192
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 1.720326
F2 C23 1.334920
F3 C23 1.338042
F4 C23 1.339740
O5 C11 1.364402
O5 C12 1.351607
O6 H31 0.971550
O6 C24 1.318625
O7 C24 1.201232
O8 N10 1.211161
O9 N10 1.207261
N10 C16 1.444546
C11 C17 1.389510
C11 C18 1.384084
C12 C15 1.390211
C12 C21 1.390672
C13 C23 1.498115
C13 C19 1.386416
C13 C20 1.390142
C14 C15 1.384710
C14 C24 1.499494
C14 C16 1.390748
C15 H25 1.082933
C16 C22 1.388527
C17 C19 1.384648
C18 H26 1.082133
C18 C20 1.382679
C19 H27 1.081277
C20 H28 1.082034
C21 C22 1.376593
C21 H29 1.081826
C22 H30 1.080469

Solvation input

CPCM Dielectric -0.03350789Eh

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 -1728.41258324 Eh
Nuclear Repulsion 2192.61832383 Eh
Electronic Energy -3921.03090707 Eh
One Electron Energy -6734.21662340 Eh
Two Electron Energy 2813.18571633 Eh
Potential Energy -3451.60241305 Eh
Kinetic Energy 1723.18982982 Eh
Virial Ratio 2.00303086
Dispersion correction -0.015482650 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.80703 -19.19090 -1.38386
y -4.49031 3.11741 -1.37291
z 7.59992 -5.99722 1.60270
μ [Debye] 6.41450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.41258324 Eh
Final Single Point Energy -1728.42806589
CPCM Dielectric -0.03350789 Eh
Nuclear Repulsion 2192.61832383 Eh
Dispersion correction -0.015482650 Eh

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