GENERAL INFO

Title: Flumethrin_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419096
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 1.744350
Cl2 C26 1.730978
F3 C29 1.335072
O4 C14 1.344802
O4 C16 1.422263
O5 C14 1.203135
O6 C27 1.360284
O6 C30 1.370369
N7 C21 1.148569
C8 C11 1.509252
C8 C12 1.508936
C8 C9 1.504011
C8 C10 1.517892
C9 H36 1.084057
C9 C10 1.513605
C9 C13 1.467019
C10 H37 1.084441
C10 C14 1.471914
C11 H38 1.091770
C11 H39 1.091535
C11 H40 1.089415
C12 H43 1.092037
C12 H42 1.087800
C12 H41 1.091582
C13 C15 1.333394
C13 H44 1.084492
C15 C17 1.471673
C16 C18 1.510304
C16 H45 1.094802
C16 C21 1.465173
C17 C20 1.394716
C17 C19 1.395192
C18 C25 1.389705
C18 C24 1.387488
C19 H46 1.082339
C19 C22 1.384991
C20 H47 1.082059
C20 C23 1.384619
C22 H49 1.081632
C22 C26 1.385400
C23 C26 1.386172
C23 H50 1.081649
C24 H48 1.083425
C24 C27 1.384534
C25 H51 1.082709
C25 C28 1.385076
C27 C29 1.388728
C28 C29 1.378887
C28 H52 1.082140
C30 C32 1.388467
C30 C31 1.388897
C31 H53 1.082971
C31 C33 1.385861
C32 H54 1.082922
C32 C34 1.389250
C33 C35 1.389336
C33 H55 1.082385
C34 C35 1.386932
C34 H56 1.082543
C35 H57 1.082084

Solvation input

CPCM Dielectric -0.03793589Eh

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 -2381.01562753 Eh
Nuclear Repulsion 3593.91885822 Eh
Electronic Energy -5974.93448575 Eh
One Electron Energy -10406.97557129 Eh
Two Electron Energy 4432.04108554 Eh
Potential Energy -4754.49860060 Eh
Kinetic Energy 2373.48297307 Eh
Virial Ratio 2.00317367
Dispersion correction -0.029310110 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.20912 23.99111 -0.21801
y -15.83576 15.70150 -0.13425
z 7.82780 -6.43358 1.39422
μ [Debye] 3.60309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01562753 Eh
Final Single Point Energy -2381.04493764
CPCM Dielectric -0.03793589 Eh
Nuclear Repulsion 3593.91885822 Eh
Dispersion correction -0.029310110 Eh

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