GENERAL INFO

Title: Flumethrin_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419106
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 1.744861
Cl2 C26 1.730953
F3 C29 1.335877
O4 C14 1.346250
O4 C16 1.418512
O5 C14 1.202597
O6 C30 1.371481
O6 C27 1.358693
N7 C21 1.148163
C8 C11 1.509688
C8 C9 1.505629
C8 C12 1.508619
C8 C10 1.518284
C9 H36 1.084204
C9 C10 1.511176
C9 C13 1.467012
C10 C14 1.472419
C10 H37 1.084687
C11 H39 1.089189
C11 H38 1.091562
C11 H40 1.091673
C12 H41 1.088295
C12 H42 1.092300
C12 H43 1.091730
C13 H44 1.084382
C13 C15 1.333891
C15 C17 1.471553
C16 C18 1.512214
C16 C21 1.465348
C16 H45 1.095539
C17 C20 1.395819
C17 C19 1.395013
C18 C25 1.385955
C18 C24 1.389795
C19 H46 1.081732
C19 C22 1.384779
C20 C23 1.384587
C20 H47 1.082134
C22 H49 1.081665
C22 C26 1.385641
C23 H50 1.081595
C23 C26 1.385687
C24 H48 1.083451
C24 C27 1.383207
C25 H51 1.082526
C25 C28 1.387281
C27 C29 1.391348
C28 C29 1.377201
C28 H52 1.082299
C30 C32 1.387845
C30 C31 1.387877
C31 C33 1.386410
C31 H53 1.082991
C32 C34 1.388641
C32 H54 1.083311
C33 H55 1.082448
C33 C35 1.388689
C34 H56 1.082513
C34 C35 1.387545
C35 H57 1.081997

Solvation input

CPCM Dielectric -0.03776881Eh

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 -2381.01497005 Eh
Nuclear Repulsion 3647.04287697 Eh
Electronic Energy -6028.05784702 Eh
One Electron Energy -10513.30478662 Eh
Two Electron Energy 4485.24693960 Eh
Potential Energy -4754.49764211 Eh
Kinetic Energy 2373.48267206 Eh
Virial Ratio 2.00317352
Dispersion correction -0.029922492 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.60742 14.66952 0.06209
y -27.56051 26.78152 -0.77899
z -3.16352 2.75339 -0.41013
μ [Debye] 2.24326

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01497005 Eh
Final Single Point Energy -2381.04489254
CPCM Dielectric -0.03776881 Eh
Nuclear Repulsion 3647.04287697 Eh
Dispersion correction -0.029922492 Eh

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