GENERAL INFO

Title: Flumethrin_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412290
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 1.744229
Cl2 C26 1.730639
F3 C29 1.335218
O4 C14 1.345138
O4 C16 1.419906
O5 C14 1.202620
O6 C30 1.370626
O6 C27 1.360520
N7 C21 1.148269
C8 C9 1.507168
C8 C11 1.508624
C8 C12 1.508735
C8 C10 1.517587
C9 C10 1.507892
C9 H36 1.084447
C9 C13 1.467432
C10 C14 1.472900
C10 H37 1.084841
C11 H38 1.092084
C11 H40 1.089572
C11 H39 1.091700
C12 H41 1.092146
C12 H42 1.088892
C12 H43 1.092681
C13 C15 1.333049
C13 H44 1.084595
C15 C17 1.471372
C16 H45 1.095281
C16 C18 1.511379
C16 C21 1.464528
C17 C19 1.394732
C17 C20 1.395430
C18 C25 1.385939
C18 C24 1.391074
C19 C22 1.384707
C19 H46 1.082151
C20 C23 1.384767
C20 H47 1.082403
C22 H49 1.081674
C22 C26 1.386183
C23 H50 1.081647
C23 C26 1.385538
C24 H48 1.083899
C24 C27 1.381852
C25 H51 1.082373
C25 C28 1.387407
C27 C29 1.390676
C28 H52 1.082191
C28 C29 1.377209
C30 C31 1.388055
C30 C32 1.388662
C31 C33 1.389148
C31 H53 1.083114
C32 C34 1.386045
C32 H54 1.082893
C33 H55 1.082508
C33 C35 1.387089
C34 H56 1.082524
C34 C35 1.389220
C35 H57 1.081967

Solvation input

CPCM Dielectric -0.03775209Eh

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 -2381.01473248 Eh
Nuclear Repulsion 3653.97534172 Eh
Electronic Energy -6034.99007420 Eh
One Electron Energy -10527.10512815 Eh
Two Electron Energy 4492.11505395 Eh
Potential Energy -4754.50240783 Eh
Kinetic Energy 2373.48767535 Eh
Virial Ratio 2.00317131
Dispersion correction -0.030443430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.11585 15.09099 -0.02486
y -26.48469 25.94531 -0.53938
z -5.78178 5.29888 -0.48290
μ [Debye] 1.84126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01473248 Eh
Final Single Point Energy -2381.04517591
CPCM Dielectric -0.03775209 Eh
Nuclear Repulsion 3653.97534172 Eh
Dispersion correction -0.030443430 Eh

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