Title: acifluorfen_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467274
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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 -1

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.721880
F2 C23 1.341302
F3 C23 1.336707
F4 C23 1.337167
O5 C11 1.354012
O5 C12 1.360695
O6 C24 1.238701
O7 C24 1.238575
O8 N10 1.212492
O9 N10 1.209077
N10 C16 1.446040
C11 C17 1.390715
C11 C18 1.387689
C12 C15 1.383843
C12 C21 1.392967
C13 C19 1.387233
C13 C20 1.389687
C13 C23 1.495579
C14 C15 1.390027
C14 C24 1.528368
C14 C16 1.394384
C15 H25 1.083537
C16 C22 1.392536
C17 C19 1.383510
C18 C20 1.382022
C18 H26 1.082495
C19 H27 1.081573
C20 H28 1.081514
C21 H29 1.081688
C21 C22 1.376880
C22 H30 1.080330

Solvation input

CPCM Dielectric -0.11727988Eh

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 -1727.94541085 Eh
Nuclear Repulsion 2112.27091257 Eh
Electronic Energy -3840.21632341 Eh
One Electron Energy -6594.18465281 Eh
Two Electron Energy 2753.96832940 Eh
Potential Energy -3450.71876277 Eh
Kinetic Energy 1722.77335193 Eh
Virial Ratio 2.00300217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -15.29862 25.93109 10.63247
y -4.85339 5.11710 0.26371
z 0.66432 -3.75708 -3.09276
μ [Debye] 28.15368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.94541085 Eh
Dispersion correction -0.01433969 Eh
Final Single Point Energy -1727.95975054 Eh
CPCM Dielectric -0.11727988 Eh
Nuclear Repulsion 2112.27091257 Eh

Report data Creative Commons License
This HTML file Creative Commons License