GENERAL INFO

Title: Flumethrin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419110
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 1.746394
Cl2 C26 1.730763
F3 C29 1.334703
O4 C14 1.342691
O4 C16 1.416389
O5 C14 1.204100
O6 C30 1.371019
O6 C27 1.359681
N7 C21 1.148186
C8 C10 1.515620
C8 C12 1.509692
C8 C11 1.510103
C8 C9 1.501602
C9 C13 1.465390
C9 H36 1.082770
C9 C10 1.522419
C10 H37 1.084384
C10 C14 1.474324
C11 H39 1.091660
C11 H40 1.091414
C11 H38 1.089281
C12 H43 1.091620
C12 H41 1.087616
C12 H42 1.091702
C13 C15 1.335720
C13 H44 1.083884
C15 C17 1.471020
C16 C21 1.465255
C16 C18 1.513105
C16 H45 1.095388
C17 C19 1.397061
C17 C20 1.394851
C18 C25 1.387390
C18 C24 1.387415
C19 H46 1.081913
C19 C22 1.384019
C20 C23 1.384805
C20 H47 1.081012
C22 H49 1.081679
C22 C26 1.386002
C23 C26 1.384703
C23 H50 1.081640
C24 C27 1.384027
C24 H48 1.083793
C25 C28 1.386208
C25 H51 1.082594
C27 C29 1.387493
C28 C29 1.379499
C28 H52 1.082150
C30 C31 1.389812
C30 C32 1.389313
C31 C33 1.385573
C31 H53 1.082941
C32 H54 1.082202
C32 C34 1.389974
C33 C35 1.388905
C33 H55 1.082146
C34 C35 1.386121
C34 H56 1.082660
C35 H57 1.082037

Solvation input

CPCM Dielectric -0.03859008Eh

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 -2381.01065358 Eh
Nuclear Repulsion 4036.57291081 Eh
Electronic Energy -6417.58356439 Eh
One Electron Energy -11292.21917001 Eh
Two Electron Energy 4874.63560562 Eh
Potential Energy -4754.49873194 Eh
Kinetic Energy 2373.48807836 Eh
Virial Ratio 2.00316942
Dispersion correction -0.038393946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.78091 7.10178 0.32086
y 25.86246 -24.19218 1.67028
z -13.50545 11.77619 -1.72926
μ [Debye] 6.16518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01065358 Eh
Final Single Point Energy -2381.04904753
CPCM Dielectric -0.03859008 Eh
Nuclear Repulsion 4036.57291081 Eh
Dispersion correction -0.038393946 Eh

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