GENERAL INFO

Title: Flumethrin_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419091
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 1.742765
Cl2 C26 1.730278
F3 C29 1.336064
O4 C14 1.346922
O4 C16 1.415886
O5 C14 1.203137
O6 C30 1.370663
O6 C27 1.360402
N7 C21 1.148562
C8 C9 1.492907
C8 C12 1.508474
C8 C11 1.508331
C8 C10 1.525584
C9 H36 1.088077
C9 C10 1.503436
C9 C13 1.478780
C10 C14 1.469499
C10 H37 1.084534
C11 H39 1.091827
C11 H38 1.090758
C11 H40 1.091680
C12 H43 1.091654
C12 H41 1.088779
C12 H42 1.091842
C13 C15 1.332689
C13 H44 1.085004
C15 C17 1.470572
C16 C21 1.465351
C16 H45 1.095667
C16 C18 1.512833
C17 C20 1.394530
C17 C19 1.396137
C18 C24 1.390484
C18 C25 1.385642
C19 C22 1.383973
C19 H46 1.082203
C20 H47 1.081799
C20 C23 1.384840
C22 C26 1.386015
C22 H49 1.081641
C23 H50 1.081617
C23 C26 1.385424
C24 H48 1.083392
C24 C27 1.382828
C25 H51 1.082554
C25 C28 1.387457
C27 C29 1.391130
C28 C29 1.376676
C28 H52 1.082050
C30 C32 1.388845
C30 C31 1.387723
C31 H53 1.083134
C31 C33 1.389320
C32 H54 1.082999
C32 C34 1.385650
C33 C35 1.386772
C33 H55 1.082374
C34 H56 1.082499
C34 C35 1.389309
C35 H57 1.081956

Solvation input

CPCM Dielectric -0.03713545Eh

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 -2381.01302225 Eh
Nuclear Repulsion 3733.18466919 Eh
Electronic Energy -6114.19769144 Eh
One Electron Energy -10685.60819105 Eh
Two Electron Energy 4571.41049960 Eh
Potential Energy -4754.51039907 Eh
Kinetic Energy 2373.49737681 Eh
Virial Ratio 2.00316649
Dispersion correction -0.031834525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.56879 5.73701 1.16822
y -29.06549 28.12631 -0.93918
z -13.72773 12.10014 -1.62759
μ [Debye] 5.62413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01302225 Eh
Final Single Point Energy -2381.04485678
CPCM Dielectric -0.03713545 Eh
Nuclear Repulsion 3733.18466919 Eh
Dispersion correction -0.031834525 Eh

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