GENERAL INFO

Title: Flumethrin_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460088
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 1.742862
Cl2 C26 1.730547
F3 C29 1.335647
O4 C14 1.345297
O4 C16 1.421187
O5 C14 1.204351
O6 C27 1.357866
O6 C30 1.372202
N7 C21 1.148569
C8 C10 1.525782
C8 C9 1.488575
C8 C11 1.509470
C8 C12 1.507588
C9 C10 1.511154
C9 C13 1.478013
C9 H36 1.087875
C10 C14 1.469680
C10 H37 1.084091
C11 H39 1.091663
C11 H40 1.091644
C11 H38 1.090307
C12 H41 1.091041
C12 H42 1.087569
C12 H43 1.091276
C13 H44 1.085055
C13 C15 1.332371
C15 C17 1.470228
C16 H45 1.095197
C16 C18 1.509109
C16 C21 1.464196
C17 C20 1.395878
C17 C19 1.394583
C18 C25 1.386465
C18 C24 1.390045
C19 C22 1.384594
C19 H46 1.081751
C20 C23 1.384358
C20 H47 1.082379
C22 C26 1.385567
C22 H49 1.081681
C23 C26 1.386157
C23 H50 1.081624
C24 H48 1.084395
C24 C27 1.385279
C25 H51 1.082170
C25 C28 1.386388
C27 C29 1.391033
C28 H52 1.082415
C28 C29 1.377515
C30 C31 1.388739
C30 C32 1.386888
C31 C33 1.387253
C31 H53 1.082929
C32 H54 1.082872
C32 C34 1.387923
C33 C35 1.388580
C33 H55 1.082651
C34 C35 1.388004
C34 H56 1.082436
C35 H57 1.082063

Solvation input

CPCM Dielectric -0.03746301Eh

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 -2381.01276833 Eh
Nuclear Repulsion 3769.32353921 Eh
Electronic Energy -6150.33630754 Eh
One Electron Energy -10757.67609316 Eh
Two Electron Energy 4607.33978561 Eh
Potential Energy -4754.50739481 Eh
Kinetic Energy 2373.49462648 Eh
Virial Ratio 2.00316754
Dispersion correction -0.032169834 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.58729 5.67369 1.08640
y -9.42013 10.26187 0.84174
z -27.55189 25.56804 -1.98386
μ [Debye] 6.13436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01276833 Eh
Final Single Point Energy -2381.04493817
CPCM Dielectric -0.03746301 Eh
Nuclear Repulsion 3769.32353921 Eh
Dispersion correction -0.032169834 Eh

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