GENERAL INFO

Title: Flumethrin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412273
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.744112
Cl2 C26 1.730130
F3 C29 1.336685
O4 C16 1.415916
O4 C14 1.343108
O5 C14 1.203417
O6 C27 1.354294
O6 C30 1.371764
N7 C21 1.148328
C8 C10 1.515161
C8 C12 1.508513
C8 C11 1.509033
C8 C9 1.501024
C9 C13 1.465252
C9 H36 1.082681
C9 C10 1.517914
C10 H37 1.084812
C10 C14 1.474411
C11 H39 1.091678
C11 H38 1.089624
C11 H40 1.091459
C12 H43 1.091555
C12 H41 1.088457
C12 H42 1.091677
C13 C15 1.335257
C13 H44 1.084315
C15 C17 1.469660
C16 H45 1.095077
C16 C21 1.464960
C16 C18 1.514583
C17 C20 1.394396
C17 C19 1.396985
C18 C24 1.390899
C18 C25 1.385560
C19 H46 1.081959
C19 C22 1.383250
C20 C23 1.385188
C20 H47 1.081504
C22 H49 1.081665
C22 C26 1.386310
C23 H50 1.081608
C23 C26 1.385177
C24 C27 1.386292
C24 H48 1.083487
C25 C28 1.387137
C25 H51 1.082352
C27 C29 1.391731
C28 C29 1.376179
C28 H52 1.082154
C30 C31 1.388666
C30 C32 1.387729
C31 C33 1.387855
C31 H53 1.082998
C32 H54 1.082950
C32 C34 1.387644
C33 H55 1.082317
C33 C35 1.388186
C34 C35 1.387514
C34 H56 1.082795
C35 H57 1.081978

Solvation input

CPCM Dielectric -0.03780093Eh

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 -2381.01067926 Eh
Nuclear Repulsion 4005.21515795 Eh
Electronic Energy -6386.22583721 Eh
One Electron Energy -11229.57922970 Eh
Two Electron Energy 4843.35339249 Eh
Potential Energy -4754.50076701 Eh
Kinetic Energy 2373.49008775 Eh
Virial Ratio 2.00316858
Dispersion correction -0.036388240 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.52115 8.87493 0.35378
y 25.42072 -23.82570 1.59502
z -0.21966 -0.61053 -0.83018
μ [Debye] 4.65812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01067926 Eh
Final Single Point Energy -2381.0470675
CPCM Dielectric -0.03780093 Eh
Nuclear Repulsion 4005.21515795 Eh
Dispersion correction -0.036388240 Eh

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