GENERAL INFO

Title: Flumethrin_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412284
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 1.744494
Cl2 C26 1.731278
F3 C29 1.335549
O4 C14 1.344020
O4 C16 1.423522
O5 C14 1.203716
O6 C27 1.356915
O6 C30 1.372714
N7 C21 1.148471
C8 C12 1.509028
C8 C11 1.510012
C8 C9 1.502466
C8 C10 1.516505
C9 C13 1.466824
C9 C10 1.518797
C9 H36 1.084192
C10 C14 1.471907
C10 H37 1.084085
C11 H40 1.091412
C11 H39 1.091807
C11 H38 1.089260
C12 H42 1.091987
C12 H43 1.091548
C12 H41 1.087428
C13 C15 1.333704
C13 H44 1.084274
C15 C17 1.471526
C16 C21 1.464952
C16 H45 1.094545
C16 C18 1.508387
C17 C20 1.394580
C17 C19 1.395689
C18 C25 1.386057
C18 C24 1.390783
C19 C22 1.384735
C19 H46 1.082335
C20 H47 1.081918
C20 C23 1.384721
C22 C26 1.385560
C22 H49 1.081669
C23 H50 1.081614
C23 C26 1.385704
C24 C27 1.384289
C24 H48 1.084277
C25 H51 1.082012
C25 C28 1.387295
C27 C29 1.391219
C28 C29 1.377011
C28 H52 1.082114
C30 C32 1.386690
C30 C31 1.389174
C31 C33 1.387532
C31 H53 1.082939
C32 C34 1.387624
C32 H54 1.082733
C33 H55 1.082328
C33 C35 1.388508
C34 C35 1.387802
C34 H56 1.082249
C35 H57 1.082017

Solvation input

CPCM Dielectric -0.03682601Eh

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 -2381.01601175 Eh
Nuclear Repulsion 3630.38009863 Eh
Electronic Energy -6011.39611038 Eh
One Electron Energy -10479.97032504 Eh
Two Electron Energy 4468.57421466 Eh
Potential Energy -4754.49726002 Eh
Kinetic Energy 2373.48124828 Eh
Virial Ratio 2.00317456
Dispersion correction -0.028883476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.23192 11.57438 0.34246
y -17.50338 17.38359 -0.11979
z -15.60402 14.63731 -0.96671
μ [Debye] 2.62453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01601175 Eh
Final Single Point Energy -2381.04489522
CPCM Dielectric -0.03682601 Eh
Nuclear Repulsion 3630.38009863 Eh
Dispersion correction -0.028883476 Eh

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