GENERAL INFO

Title: Flumethrin_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460060
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.744152
Cl2 C26 1.730821
F3 C29 1.335466
O4 C14 1.343437
O4 C16 1.415384
O5 C14 1.204544
O6 C27 1.355382
O6 C30 1.375985
N7 C21 1.148694
C8 C10 1.515930
C8 C12 1.508665
C8 C11 1.510743
C8 C9 1.489020
C9 H36 1.087746
C9 C13 1.478519
C9 C10 1.522582
C10 C14 1.468794
C10 H37 1.083971
C11 H39 1.091741
C11 H38 1.090866
C11 H40 1.091220
C12 H43 1.091412
C12 H41 1.091615
C12 H42 1.087448
C13 C15 1.332832
C13 H44 1.084918
C15 C17 1.470201
C16 C21 1.471237
C16 C18 1.508176
C16 H45 1.094730
C17 C19 1.394383
C17 C20 1.395878
C18 C25 1.384064
C18 C24 1.391706
C19 H46 1.081734
C19 C22 1.385086
C20 H47 1.082108
C20 C23 1.384006
C22 C26 1.385580
C22 H49 1.081795
C23 H50 1.081585
C23 C26 1.385838
C24 C27 1.382531
C24 H48 1.083097
C25 C28 1.389034
C25 H51 1.081993
C27 C29 1.392852
C28 H52 1.082186
C28 C29 1.375657
C30 C31 1.389030
C30 C32 1.385634
C31 C33 1.387480
C31 H53 1.083097
C32 H54 1.082734
C32 C34 1.388900
C33 H55 1.082408
C33 C35 1.388978
C34 C35 1.387280
C34 H56 1.082350
C35 H57 1.082387

Solvation input

CPCM Dielectric -0.03915162Eh

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 -2381.01086262 Eh
Nuclear Repulsion 4015.28299414 Eh
Electronic Energy -6396.29385675 Eh
One Electron Energy -11250.38077969 Eh
Two Electron Energy 4854.08692294 Eh
Potential Energy -4754.50851913 Eh
Kinetic Energy 2373.49765651 Eh
Virial Ratio 2.00316546
Dispersion correction -0.036855928 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.79087 4.41729 0.62642
y 28.32077 -27.03119 1.28958
z -14.65073 11.93661 -2.71413
μ [Debye] 7.80208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01086262 Eh
Final Single Point Energy -2381.04771855
CPCM Dielectric -0.03915162 Eh
Nuclear Repulsion 4015.28299414 Eh
Dispersion correction -0.036855928 Eh

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