GENERAL INFO

Title: Flumethrin_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460083
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 1.744965
Cl2 C26 1.731036
F3 C29 1.335959
O4 C14 1.345377
O4 C16 1.418555
O5 C14 1.203305
O6 C27 1.359635
O6 C30 1.371686
N7 C21 1.148238
C8 C11 1.509284
C8 C9 1.503326
C8 C12 1.508630
C8 C10 1.517195
C9 C13 1.467439
C9 H36 1.084028
C9 C10 1.516119
C10 H37 1.084421
C10 C14 1.472298
C11 H40 1.089190
C11 H39 1.091374
C11 H38 1.091610
C12 H42 1.087601
C12 H43 1.091683
C12 H41 1.091275
C13 C15 1.334084
C13 H44 1.084346
C15 C17 1.472045
C16 C18 1.511351
C16 H45 1.094984
C16 C21 1.464851
C17 C19 1.395117
C17 C20 1.396273
C18 C25 1.388539
C18 C24 1.387901
C19 C22 1.384870
C19 H46 1.081790
C20 C23 1.384368
C20 H47 1.082162
C22 C26 1.385666
C22 H49 1.081716
C23 C26 1.385658
C23 H50 1.081677
C24 C27 1.384512
C24 H48 1.083481
C25 H51 1.082291
C25 C28 1.386053
C27 C29 1.389963
C28 H52 1.082166
C28 C29 1.378275
C30 C32 1.388177
C30 C31 1.387552
C31 C33 1.388592
C31 H53 1.083192
C32 C34 1.386115
C32 H54 1.082898
C33 H55 1.082285
C33 C35 1.387303
C34 C35 1.388728
C34 H56 1.082407
C35 H57 1.081926

Solvation input

CPCM Dielectric -0.03804309Eh

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 -2381.01566596 Eh
Nuclear Repulsion 3598.84674823 Eh
Electronic Energy -5979.86241419 Eh
One Electron Energy -10416.71444007 Eh
Two Electron Energy 4436.85202588 Eh
Potential Energy -4754.49760037 Eh
Kinetic Energy 2373.48193441 Eh
Virial Ratio 2.00317413
Dispersion correction -0.028762683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.11155 14.83335 0.72180
y -21.40769 20.58472 -0.82296
z 8.94934 -7.45520 1.49414
μ [Debye] 4.70797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01566596 Eh
Final Single Point Energy -2381.04442864
CPCM Dielectric -0.03804309 Eh
Nuclear Repulsion 3598.84674823 Eh
Dispersion correction -0.028762683 Eh

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