GENERAL INFO

Title: Flumethrin_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419109
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 1.744869
Cl2 C26 1.731076
F3 C29 1.335662
O4 C16 1.423266
O4 C14 1.344273
O5 C14 1.203592
O6 C30 1.373299
O6 C27 1.355681
N7 C21 1.148244
C8 C9 1.502977
C8 C10 1.517256
C8 C11 1.508867
C8 C12 1.509064
C9 H36 1.083951
C9 C13 1.466013
C9 C10 1.516514
C10 H37 1.084203
C10 C14 1.471845
C11 H39 1.091474
C11 H40 1.091560
C11 H38 1.089213
C12 H41 1.091307
C12 H42 1.087354
C12 H43 1.092121
C13 C15 1.333990
C13 H44 1.084183
C15 C17 1.471624
C16 C18 1.508648
C16 H45 1.094763
C16 C21 1.464102
C17 C19 1.395884
C17 C20 1.395079
C18 C25 1.384833
C18 C24 1.391971
C19 C22 1.384347
C19 H46 1.082192
C20 C23 1.384862
C20 H47 1.081899
C22 C26 1.385696
C22 H49 1.081570
C23 H50 1.081733
C23 C26 1.385884
C24 C27 1.384158
C24 H48 1.084118
C25 H51 1.081963
C25 C28 1.387742
C27 C29 1.392404
C28 C29 1.375866
C28 H52 1.082094
C30 C31 1.385802
C30 C32 1.388739
C31 H53 1.082678
C31 C33 1.388246
C32 H54 1.083385
C32 C34 1.387086
C33 C35 1.387285
C33 H55 1.082228
C34 C35 1.388646
C34 H56 1.082456
C35 H57 1.082015

Solvation input

CPCM Dielectric -0.03833351Eh

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 -2381.01501246 Eh
Nuclear Repulsion 3712.94812481 Eh
Electronic Energy -6093.96313727 Eh
One Electron Energy -10644.45940476 Eh
Two Electron Energy 4550.49626749 Eh
Potential Energy -4754.50590567 Eh
Kinetic Energy 2373.49089321 Eh
Virial Ratio 2.00317006
Dispersion correction -0.030952885 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.14938 7.09139 0.94201
y -20.28709 19.83324 -0.45385
z -13.09344 11.92064 -1.17279
μ [Debye] 3.99378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01501246 Eh
Final Single Point Energy -2381.04596534
CPCM Dielectric -0.03833351 Eh
Nuclear Repulsion 3712.94812481 Eh
Dispersion correction -0.030952885 Eh

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