GENERAL INFO

Title: Flumethrin_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419103
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 1.744272
Cl2 C26 1.730744
F3 C29 1.335458
O4 C14 1.345226
O4 C16 1.424281
O5 C14 1.203581
O6 C27 1.356445
O6 C30 1.373321
N7 C21 1.148315
C8 C9 1.500663
C8 C10 1.515587
C8 C11 1.510001
C8 C12 1.509266
C9 H36 1.084206
C9 C13 1.466610
C9 C10 1.523036
C10 H37 1.084197
C10 C14 1.471528
C11 H40 1.089252
C11 H39 1.091317
C11 H38 1.091307
C12 H42 1.086755
C12 H41 1.090915
C12 H43 1.091302
C13 H44 1.084240
C13 C15 1.334387
C15 C17 1.471577
C16 C18 1.507593
C16 C21 1.464384
C16 H45 1.093723
C17 C19 1.395238
C17 C20 1.396246
C18 C25 1.386580
C18 C24 1.391756
C19 H46 1.081743
C19 C22 1.384803
C20 C23 1.384327
C20 H47 1.082144
C22 C26 1.385733
C22 H49 1.081660
C23 H50 1.081660
C23 C26 1.385905
C24 C27 1.384232
C24 H48 1.084331
C25 H51 1.082027
C25 C28 1.387374
C27 C29 1.392056
C28 C29 1.376734
C28 H52 1.082299
C30 C32 1.386533
C30 C31 1.388898
C31 C33 1.387165
C31 H53 1.083194
C32 H54 1.083035
C32 C34 1.388106
C33 H55 1.082463
C33 C35 1.388815
C34 H56 1.082547
C34 C35 1.387789
C35 H57 1.082010

Solvation input

CPCM Dielectric -0.03600761Eh

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 -2381.01606030 Eh
Nuclear Repulsion 3610.82455405 Eh
Electronic Energy -5991.84061435 Eh
One Electron Energy -10440.86277041 Eh
Two Electron Energy 4449.02215606 Eh
Potential Energy -4754.49085499 Eh
Kinetic Energy 2373.47479469 Eh
Virial Ratio 2.00317731
Dispersion correction -0.028337632 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.22160 13.30916 0.08756
y -10.65197 10.89520 0.24323
z -17.25135 16.01198 -1.23937
μ [Debye] 3.21804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.0160603 Eh
Final Single Point Energy -2381.04439793
CPCM Dielectric -0.03600761 Eh
Nuclear Repulsion 3610.82455405 Eh
Dispersion correction -0.028337632 Eh

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