GENERAL INFO

Title: Flumethrin_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419115
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 1.744252
Cl2 C26 1.730099
F3 C29 1.337370
O4 C14 1.346253
O4 C16 1.414064
O5 C14 1.204137
O6 C30 1.377476
O6 C27 1.353223
N7 C21 1.149178
C8 C10 1.513776
C8 C12 1.509225
C8 C11 1.510294
C8 C9 1.487945
C9 H36 1.087249
C9 C13 1.477309
C9 C10 1.527451
C10 C14 1.468118
C10 H37 1.083896
C11 H38 1.091747
C11 H40 1.090716
C11 H39 1.091208
C12 H43 1.091396
C12 H41 1.091503
C12 H42 1.087378
C13 C15 1.332804
C13 H44 1.084828
C15 C17 1.469416
C16 C21 1.471409
C16 C18 1.509454
C16 H45 1.094578
C17 C19 1.394494
C17 C20 1.395117
C18 C24 1.392809
C18 C25 1.383571
C19 H46 1.081951
C19 C22 1.384527
C20 C23 1.384639
C20 H47 1.082251
C22 C26 1.386484
C22 H49 1.081669
C23 H50 1.081611
C23 C26 1.385717
C24 H48 1.082287
C24 C27 1.384012
C25 H51 1.082150
C25 C28 1.389444
C27 C29 1.394566
C28 C29 1.374300
C28 H52 1.082218
C30 C31 1.385337
C30 C32 1.387755
C31 C33 1.389057
C31 H53 1.082815
C32 C34 1.387202
C32 H54 1.083236
C33 C35 1.387339
C33 H55 1.082448
C34 H56 1.082183
C34 C35 1.389084
C35 H57 1.082167

Solvation input

CPCM Dielectric -0.03769457Eh

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 -2381.01083222 Eh
Nuclear Repulsion 4001.22286341 Eh
Electronic Energy -6382.23369563 Eh
One Electron Energy -11222.36830888 Eh
Two Electron Energy 4840.13461325 Eh
Potential Energy -4754.50229805 Eh
Kinetic Energy 2373.49146583 Eh
Virial Ratio 2.00316806
Dispersion correction -0.036276261 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.80723 4.45886 0.65164
y 27.70233 -26.46972 1.23262
z -13.97879 11.54264 -2.43616
μ [Debye] 7.13464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01083222 Eh
Final Single Point Energy -2381.04710848
CPCM Dielectric -0.03769457 Eh
Nuclear Repulsion 4001.22286341 Eh
Dispersion correction -0.036276261 Eh

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