GENERAL INFO

Title: acifluorfen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365191
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 1.721054
F2 C23 1.340610
F3 C23 1.336746
F4 C23 1.335751
O5 C11 1.364728
O5 C12 1.352965
O6 C24 1.318312
O6 H31 0.971874
O7 C24 1.201017
O8 N10 1.207410
O9 N10 1.211397
N10 C16 1.444248
C11 C17 1.390650
C11 C18 1.383229
C12 C15 1.391495
C12 C21 1.389763
C13 C19 1.388270
C13 C20 1.388990
C13 C23 1.498859
C14 C24 1.500324
C14 C15 1.380837
C14 C16 1.393554
C15 H25 1.083086
C16 C22 1.386184
C17 C19 1.384032
C18 C20 1.384015
C18 H26 1.082105
C19 H27 1.081677
C20 H28 1.081503
C21 H29 1.081859
C21 C22 1.379886
C22 H30 1.080423

Solvation input

CPCM Dielectric -0.03373601Eh

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 -1728.41235152 Eh
Nuclear Repulsion 2165.80824272 Eh
Electronic Energy -3894.22059424 Eh
One Electron Energy -6680.31985157 Eh
Two Electron Energy 2786.09925733 Eh
Potential Energy -3451.59079889 Eh
Kinetic Energy 1723.17844738 Eh
Virial Ratio 2.00303735
Dispersion correction -0.015323502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.12088 -20.14832 -2.02743
y -1.67194 2.06368 0.39174
z 6.46275 -5.82801 0.63474
μ [Debye] 5.49102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.41235152 Eh
Final Single Point Energy -1728.42767502
CPCM Dielectric -0.03373601 Eh
Nuclear Repulsion 2165.80824272 Eh
Dispersion correction -0.015323502 Eh

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