GENERAL INFO

Title: Flumethrin_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419122
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 1.743762
Cl2 C26 1.730760
F3 C29 1.335898
O4 C16 1.412306
O4 C14 1.349651
O5 C14 1.202686
O6 C27 1.359641
O6 C30 1.372360
N7 C21 1.148439
C8 C12 1.507624
C8 C10 1.518713
C8 C9 1.501657
C8 C11 1.509029
C9 H36 1.085191
C9 C13 1.469816
C9 C10 1.513160
C10 C14 1.469125
C10 H37 1.084477
C11 H38 1.091455
C11 H40 1.091671
C11 H39 1.089402
C12 H42 1.087631
C12 H41 1.091397
C12 H43 1.091730
C13 H44 1.084518
C13 C15 1.332838
C15 C17 1.469869
C16 H45 1.094073
C16 C21 1.469658
C16 C18 1.517834
C17 C20 1.394600
C17 C19 1.396409
C18 C25 1.389770
C18 C24 1.386809
C19 H46 1.082047
C19 C22 1.384284
C20 C23 1.384995
C20 H47 1.081942
C22 H49 1.081616
C22 C26 1.385715
C23 H50 1.081675
C23 C26 1.385751
C24 C27 1.385689
C24 H48 1.082968
C25 C28 1.386132
C25 H51 1.082711
C27 C29 1.385755
C28 C29 1.378738
C28 H52 1.082250
C30 C31 1.389885
C30 C32 1.387685
C31 H53 1.082766
C31 C33 1.387907
C32 C34 1.387459
C32 H54 1.082877
C33 C35 1.387877
C33 H55 1.082106
C34 C35 1.388170
C34 H56 1.082547
C35 H57 1.081795

Solvation input

CPCM Dielectric -0.03786629Eh

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 -2381.01250024 Eh
Nuclear Repulsion 3946.95950695 Eh
Electronic Energy -6327.97200719 Eh
One Electron Energy -11113.12602271 Eh
Two Electron Energy 4785.15401552 Eh
Potential Energy -4754.50612788 Eh
Kinetic Energy 2373.49362764 Eh
Virial Ratio 2.00316785
Dispersion correction -0.036243182 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.77359 9.51230 0.73871
y 20.82935 -19.93903 0.89032
z -0.26229 -1.72845 -1.99074
μ [Debye] 5.85243

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01250024 Eh
Final Single Point Energy -2381.04874342
CPCM Dielectric -0.03786629 Eh
Nuclear Repulsion 3946.95950695 Eh
Dispersion correction -0.036243182 Eh

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