GENERAL INFO

Title: Flumethrin_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460057
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 1.745043
Cl2 C26 1.730210
F3 C29 1.335002
O4 C14 1.343014
O4 C16 1.415279
O5 C14 1.204383
O6 C30 1.371710
O6 C27 1.358943
N7 C21 1.148305
C8 C10 1.517402
C8 C12 1.509503
C8 C9 1.495726
C8 C11 1.510127
C9 C13 1.468180
C9 H36 1.083450
C9 C10 1.525700
C10 H37 1.084407
C10 C14 1.473069
C11 H39 1.091598
C11 H40 1.091295
C11 H38 1.089588
C12 H41 1.091509
C12 H42 1.087716
C12 H43 1.091592
C13 H44 1.083498
C13 C15 1.335065
C15 C17 1.472192
C16 C21 1.464991
C16 C18 1.513808
C16 H45 1.095624
C17 C20 1.397665
C17 C19 1.394693
C18 C25 1.388114
C18 C24 1.386582
C19 C22 1.385525
C19 H46 1.081048
C20 H47 1.081753
C20 C23 1.382956
C22 C26 1.383897
C22 H49 1.081643
C23 H50 1.081813
C23 C26 1.386811
C24 C27 1.385024
C24 H48 1.083401
C25 C28 1.385671
C25 H51 1.082717
C27 C29 1.387417
C28 C29 1.379604
C28 H52 1.082240
C30 C31 1.389007
C30 C32 1.388960
C31 H53 1.082915
C31 C33 1.385535
C32 H54 1.082436
C32 C34 1.389660
C33 H55 1.082484
C33 C35 1.388951
C34 H56 1.082586
C34 C35 1.386385
C35 H57 1.081664

Solvation input

CPCM Dielectric -0.03781322Eh

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 -2381.01029672 Eh
Nuclear Repulsion 4046.01905590 Eh
Electronic Energy -6427.02935262 Eh
One Electron Energy -11311.29100218 Eh
Two Electron Energy 4884.26164956 Eh
Potential Energy -4754.49672930 Eh
Kinetic Energy 2373.48643258 Eh
Virial Ratio 2.00316996
Dispersion correction -0.038482750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.43010 6.93113 0.50102
y 27.68220 -25.81776 1.86444
z -12.00955 10.47052 -1.53903
μ [Debye] 6.27559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01029672 Eh
Final Single Point Energy -2381.04877947
CPCM Dielectric -0.03781322 Eh
Nuclear Repulsion 4046.0190559 Eh
Dispersion correction -0.038482750 Eh

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