GENERAL INFO

Title: Flumethrin_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419118
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 1.744204
Cl2 C26 1.730846
F3 C29 1.338062
O4 C16 1.412332
O4 C14 1.348437
O5 C14 1.202015
O6 C27 1.353512
O6 C30 1.373945
N7 C21 1.148185
C8 C9 1.504261
C8 C11 1.508875
C8 C12 1.509366
C8 C10 1.517369
C9 H36 1.084101
C9 C13 1.466746
C9 C10 1.514214
C10 H37 1.084337
C10 C14 1.471772
C11 H39 1.089298
C11 H38 1.091732
C11 H40 1.091959
C12 H43 1.091632
C12 H41 1.088214
C12 H42 1.092296
C13 C15 1.333653
C13 H44 1.084220
C15 C17 1.471721
C16 C18 1.517705
C16 H45 1.095793
C16 C21 1.465745
C17 C20 1.395989
C17 C19 1.394749
C18 C25 1.387148
C18 C24 1.388844
C19 H46 1.081851
C19 C22 1.384837
C20 C23 1.384678
C20 H47 1.082333
C22 H49 1.081614
C22 C26 1.385854
C23 C26 1.385654
C23 H50 1.081691
C24 C27 1.388287
C24 H48 1.081673
C25 C28 1.386499
C25 H51 1.082939
C27 C29 1.391124
C28 H52 1.082289
C28 C29 1.376188
C30 C31 1.385871
C30 C32 1.388163
C31 H53 1.082911
C31 C33 1.388333
C32 C34 1.387274
C32 H54 1.083261
C33 C35 1.387668
C33 H55 1.082424
C34 C35 1.389435
C34 H56 1.082307
C35 H57 1.082080

Solvation input

CPCM Dielectric -0.03738501Eh

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 -2381.01407330 Eh
Nuclear Repulsion 3740.59787024 Eh
Electronic Energy -6121.61194354 Eh
One Electron Energy -10699.65077972 Eh
Two Electron Energy 4578.03883618 Eh
Potential Energy -4754.47964184 Eh
Kinetic Energy 2373.46556854 Eh
Virial Ratio 2.00318037
Dispersion correction -0.032400374 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.95802 5.97725 1.01923
y -20.11071 19.16237 -0.94834
z -10.74566 9.90774 -0.83792
μ [Debye] 4.13016

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.0140733 Eh
Final Single Point Energy -2381.04647367
CPCM Dielectric -0.03738501 Eh
Nuclear Repulsion 3740.59787024 Eh
Dispersion correction -0.032400374 Eh

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