GENERAL INFO

Title: Flumethrin_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460059
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.745875
Cl2 C26 1.730953
F3 C29 1.335259
O4 C14 1.342350
O4 C16 1.420443
O5 C14 1.204504
O6 C27 1.361402
O6 C30 1.371829
N7 C21 1.148143
C8 C9 1.501291
C8 C10 1.512902
C8 C12 1.510096
C8 C11 1.510596
C9 H36 1.082775
C9 C10 1.526355
C9 C13 1.465172
C10 H37 1.084241
C10 C14 1.472082
C11 H40 1.091416
C11 H38 1.089366
C11 H39 1.091642
C12 H42 1.091545
C12 H43 1.087023
C12 H41 1.091620
C13 C15 1.335064
C13 H44 1.083998
C15 C17 1.471236
C16 H45 1.094678
C16 C18 1.510817
C16 C21 1.464536
C17 C19 1.394330
C17 C20 1.396799
C18 C24 1.392159
C18 C25 1.384920
C19 H46 1.081758
C19 C22 1.385013
C20 H47 1.082128
C20 C23 1.383544
C22 H49 1.081708
C22 C26 1.384574
C23 H50 1.081675
C23 C26 1.386125
C24 C27 1.380547
C24 H48 1.083828
C25 C28 1.388128
C25 H51 1.082261
C27 C29 1.391636
C28 C29 1.376470
C28 H52 1.082041
C30 C32 1.388528
C30 C31 1.388599
C31 C33 1.388744
C31 H53 1.083038
C32 C34 1.386677
C32 H54 1.083069
C33 C35 1.387073
C33 H55 1.082386
C34 H56 1.082519
C34 C35 1.388927
C35 H57 1.081953

Solvation input

CPCM Dielectric -0.03741726Eh

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 -2381.01146740 Eh
Nuclear Repulsion 4031.61993440 Eh
Electronic Energy -6412.63140180 Eh
One Electron Energy -11282.49443864 Eh
Two Electron Energy 4869.86303683 Eh
Potential Energy -4754.50296778 Eh
Kinetic Energy 2373.49150037 Eh
Virial Ratio 2.00316831
Dispersion correction -0.037365801 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.87686 7.44349 0.56662
y 23.15084 -21.91667 1.23417
z -7.33897 5.68005 -1.65892
μ [Debye] 5.44933

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.0114674 Eh
Final Single Point Energy -2381.0488332
CPCM Dielectric -0.03741726 Eh
Nuclear Repulsion 4031.6199344 Eh
Dispersion correction -0.037365801 Eh

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