GENERAL INFO

Title: Flumethrin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460064
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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 C15 1.746759
Cl2 C26 1.730695
F3 C29 1.334678
O4 C14 1.342886
O4 C16 1.415729
O5 C14 1.204061
O6 C30 1.370737
O6 C27 1.359434
N7 C21 1.148309
C8 C10 1.515394
C8 C12 1.509802
C8 C11 1.510103
C8 C9 1.501633
C9 C13 1.465364
C9 H36 1.082724
C9 C10 1.522479
C10 H37 1.084170
C10 C14 1.474142
C11 H38 1.091722
C11 H39 1.091544
C11 H40 1.089320
C12 H41 1.091659
C12 H42 1.087676
C12 H43 1.091849
C13 C15 1.335883
C13 H44 1.083977
C15 C17 1.471116
C16 C21 1.464980
C16 C18 1.513669
C16 H45 1.095640
C17 C20 1.397296
C17 C19 1.394994
C18 C25 1.388254
C18 C24 1.387816
C19 C22 1.384853
C19 H46 1.081093
C20 H47 1.082022
C20 C23 1.383919
C22 C26 1.384617
C22 H49 1.081840
C23 H50 1.081851
C23 C26 1.386211
C24 C27 1.384391
C24 H48 1.084217
C25 C28 1.385909
C25 H51 1.083012
C27 C29 1.388056
C28 C29 1.379989
C28 H52 1.082719
C30 C32 1.389823
C30 C31 1.389555
C31 H53 1.082355
C31 C33 1.390078
C32 C34 1.385742
C32 H54 1.083405
C33 C35 1.386305
C33 H55 1.082722
C34 C35 1.389094
C34 H56 1.082243
C35 H57 1.082104

Solvation input

CPCM Dielectric -0.03850132Eh

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 -2381.01067781 Eh
Nuclear Repulsion 4037.98295546 Eh
Electronic Energy -6418.99363327 Eh
One Electron Energy -11295.02311388 Eh
Two Electron Energy 4876.02948062 Eh
Potential Energy -4754.48239987 Eh
Kinetic Energy 2373.47172206 Eh
Virial Ratio 2.00317634
Dispersion correction -0.038391857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.77108 7.11954 0.34846
y 25.73278 -24.11933 1.61344
z -14.33623 12.58126 -1.75498
μ [Debye] 6.12386

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01067781 Eh
Final Single Point Energy -2381.04906966
CPCM Dielectric -0.03850132 Eh
Nuclear Repulsion 4037.98295546 Eh
Dispersion correction -0.038391857 Eh

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