GENERAL INFO

Title: Flumethrin_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419094
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 1.748508
Cl2 C26 1.730580
F3 C29 1.334425
O4 C14 1.342770
O4 C16 1.416411
O5 C14 1.204054
O6 C30 1.371528
O6 C27 1.360574
N7 C21 1.148277
C8 C12 1.509739
C8 C10 1.514873
C8 C11 1.509933
C8 C9 1.501679
C9 C13 1.465129
C9 C10 1.522314
C9 H36 1.082568
C10 H37 1.084234
C10 C14 1.474176
C11 H39 1.091592
C11 H40 1.091394
C11 H38 1.089310
C12 H41 1.087549
C12 H43 1.091548
C12 H42 1.091678
C13 C15 1.335577
C13 H44 1.083955
C15 C17 1.470396
C16 C18 1.513791
C16 C21 1.464350
C16 H45 1.095287
C17 C20 1.396816
C17 C19 1.394984
C18 C25 1.387337
C18 C24 1.387371
C19 C22 1.384572
C19 H46 1.081184
C20 H47 1.082030
C20 C23 1.384192
C22 C26 1.384927
C22 H49 1.081663
C23 H50 1.081651
C23 C26 1.385952
C24 C27 1.383857
C24 H48 1.083746
C25 C28 1.386007
C25 H51 1.082574
C27 C29 1.387057
C28 C29 1.379669
C28 H52 1.082039
C30 C32 1.389459
C30 C31 1.389441
C31 H53 1.082192
C31 C33 1.389804
C32 C34 1.385676
C32 H54 1.082849
C33 C35 1.386265
C33 H55 1.082537
C34 C35 1.388731
C34 H56 1.081913
C35 H57 1.081911

Solvation input

CPCM Dielectric -0.03832325Eh

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 -2381.01022823 Eh
Nuclear Repulsion 4050.45755114 Eh
Electronic Energy -6431.46777938 Eh
One Electron Energy -11319.97868442 Eh
Two Electron Energy 4888.51090504 Eh
Potential Energy -4754.50341813 Eh
Kinetic Energy 2373.49318990 Eh
Virial Ratio 2.00316708
Dispersion correction -0.038782157 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.93761 7.23864 0.30103
y 25.59802 -24.04917 1.54885
z -15.30389 13.48857 -1.81532
μ [Debye] 6.11350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01022823 Eh
Final Single Point Energy -2381.04901039
CPCM Dielectric -0.03832325 Eh
Nuclear Repulsion 4050.45755114 Eh
Dispersion correction -0.038782157 Eh

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