GENERAL INFO

Title: Flumethrin_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419104
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 1.743733
Cl2 C26 1.730208
F3 C29 1.335467
O4 C14 1.344508
O4 C16 1.424477
O5 C14 1.204038
O6 C27 1.356486
O6 C30 1.372899
N7 C21 1.148180
C8 C9 1.501576
C8 C11 1.509953
C8 C12 1.508333
C8 C10 1.515111
C9 C13 1.465852
C9 C10 1.519646
C9 H36 1.084089
C10 H37 1.083941
C10 C14 1.471891
C11 H39 1.091776
C11 H38 1.089399
C11 H40 1.091557
C12 H41 1.087350
C12 H43 1.091786
C12 H42 1.091804
C13 H44 1.084115
C13 C15 1.334141
C15 C17 1.471810
C16 C21 1.465006
C16 H45 1.094189
C16 C18 1.507520
C17 C19 1.396126
C17 C20 1.394665
C18 C25 1.386762
C18 C24 1.390941
C19 H46 1.082217
C19 C22 1.384406
C20 H47 1.081916
C20 C23 1.384760
C22 C26 1.385528
C22 H49 1.081734
C23 H50 1.081644
C23 C26 1.385797
C24 C27 1.384512
C24 H48 1.084400
C25 H51 1.081974
C25 C28 1.387017
C27 C29 1.391013
C28 C29 1.377025
C28 H52 1.082147
C30 C32 1.386686
C30 C31 1.389181
C31 C33 1.387560
C31 H53 1.082942
C32 C34 1.387675
C32 H54 1.082785
C33 H55 1.082403
C33 C35 1.388549
C34 C35 1.387916
C34 H56 1.082312
C35 H57 1.082026

Solvation input

CPCM Dielectric -0.03651128Eh

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 -2381.01620168 Eh
Nuclear Repulsion 3618.39706690 Eh
Electronic Energy -5999.41326858 Eh
One Electron Energy -10456.02463865 Eh
Two Electron Energy 4456.61137007 Eh
Potential Energy -4754.50035674 Eh
Kinetic Energy 2373.48415506 Eh
Virial Ratio 2.00317341
Dispersion correction -0.028628984 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.97425 12.21438 0.24013
y -15.25223 15.26508 0.01285
z -16.72419 15.57321 -1.15098
μ [Debye] 2.98872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01620168 Eh
Final Single Point Energy -2381.04483067
CPCM Dielectric -0.03651128 Eh
Nuclear Repulsion 3618.3970669 Eh
Dispersion correction -0.028628984 Eh

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