GENERAL INFO

Title: Flumethrin_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419078
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 1.747417
Cl2 C26 1.730616
F3 C29 1.334505
O4 C14 1.342353
O4 C16 1.418448
O5 C14 1.206636
O6 C30 1.376884
O6 C27 1.365955
N7 C21 1.149895
C8 C12 1.509861
C8 C10 1.514893
C8 C11 1.510023
C8 C9 1.500632
C9 C13 1.464589
C9 C10 1.524888
C9 H36 1.082671
C10 H37 1.084082
C10 C14 1.472237
C11 H39 1.091196
C11 H40 1.091014
C11 H38 1.088976
C12 H41 1.087060
C12 H43 1.091192
C12 H42 1.091233
C13 C15 1.336106
C13 H44 1.083649
C15 C17 1.470901
C16 C18 1.512959
C16 C21 1.463197
C16 H45 1.095038
C17 C20 1.397525
C17 C19 1.395018
C18 C24 1.387533
C18 C25 1.387070
C19 C22 1.384960
C19 H46 1.080850
C20 H47 1.081611
C20 C23 1.383727
C22 C26 1.384455
C22 H49 1.081369
C23 H50 1.081401
C23 C26 1.386154
C24 C27 1.382743
C24 H48 1.083895
C25 C28 1.386231
C25 H51 1.082338
C27 C29 1.386641
C28 C29 1.379734
C28 H52 1.081845
C30 C32 1.389566
C30 C31 1.389587
C31 H53 1.081668
C31 C33 1.390068
C32 C34 1.385556
C32 H54 1.082624
C33 C35 1.386261
C33 H55 1.082315
C34 C35 1.389187
C34 H56 1.081803
C35 H57 1.081569

Solvation input

CPCM Dielectric -0.04496371Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2380.99340531 Eh
Nuclear Repulsion 4079.29324103 Eh
Electronic Energy -6460.28664634 Eh
One Electron Energy -11377.72422431 Eh
Two Electron Energy 4917.43757797 Eh
Potential Energy -4754.47411115 Eh
Kinetic Energy 2373.48070584 Eh
Virial Ratio 2.00316527
Dispersion correction -0.040046321 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.87259 7.14919 0.27660
y 25.80016 -24.13525 1.66491
z -15.47726 13.59116 -1.88610
μ [Debye] 6.43320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99340531 Eh
Final Single Point Energy -2381.03345163
CPCM Dielectric -0.04496371 Eh
Nuclear Repulsion 4079.29324103 Eh
Dispersion correction -0.040046321 Eh

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