GENERAL INFO

Title: Flumethrin_CONF39_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419111
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 1.745085
Cl2 C26 1.731167
F3 C29 1.335620
O4 C14 1.344934
O4 C16 1.418337
O5 C14 1.203001
O6 C27 1.360502
O6 C30 1.371267
N7 C21 1.148395
C8 C10 1.516790
C8 C9 1.505847
C8 C12 1.508740
C8 C11 1.508899
C9 C10 1.511980
C9 H36 1.083901
C9 C13 1.466377
C10 C14 1.473440
C10 H37 1.084763
C11 H40 1.089214
C11 H39 1.091470
C11 H38 1.091914
C12 H41 1.088370
C12 H42 1.092006
C12 H43 1.091584
C13 H44 1.084589
C13 C15 1.333732
C15 C17 1.471744
C16 H45 1.095209
C16 C21 1.464823
C16 C18 1.511297
C17 C20 1.394806
C17 C19 1.395522
C18 C25 1.385646
C18 C24 1.390260
C19 C22 1.384917
C19 H46 1.082342
C20 C23 1.384601
C20 H47 1.081976
C22 C26 1.385478
C22 H49 1.081658
C23 C26 1.386092
C23 H50 1.081654
C24 H48 1.083546
C24 C27 1.382621
C25 H51 1.082381
C25 C28 1.387129
C27 C29 1.391286
C28 C29 1.376446
C28 H52 1.082146
C30 C32 1.388678
C30 C31 1.388307
C31 H53 1.083119
C31 C33 1.389234
C32 C34 1.386001
C32 H54 1.083027
C33 C35 1.386922
C33 H55 1.082523
C34 H56 1.082441
C34 C35 1.389247
C35 H57 1.082004

Solvation input

CPCM Dielectric -0.03832980Eh

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 -2381.01551438 Eh
Nuclear Repulsion 3695.17716946 Eh
Electronic Energy -6076.19268385 Eh
One Electron Energy -10609.28315158 Eh
Two Electron Energy 4533.09046773 Eh
Potential Energy -4754.50048502 Eh
Kinetic Energy 2373.48497064 Eh
Virial Ratio 2.00317278
Dispersion correction -0.031028062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.70378 9.42919 0.72541
y -25.29766 24.56721 -0.73045
z -0.74890 0.21294 -0.53596
μ [Debye] 2.95004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01551438 Eh
Final Single Point Energy -2381.04654244
CPCM Dielectric -0.0383298 Eh
Nuclear Repulsion 3695.17716946 Eh
Dispersion correction -0.031028062 Eh

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