GENERAL INFO

Title: Flumethrin_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460087
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 1.749389
Cl2 C26 1.730491
F3 C29 1.334438
O4 C14 1.343074
O4 C16 1.416637
O5 C14 1.204019
O6 C30 1.372302
O6 C27 1.361437
N7 C21 1.148224
C8 C12 1.509727
C8 C10 1.514979
C8 C11 1.509919
C8 C9 1.501727
C9 C13 1.465180
C9 C10 1.522189
C9 H36 1.082532
C10 H37 1.084281
C10 C14 1.474246
C11 H40 1.091619
C11 H38 1.091448
C11 H39 1.089365
C12 H41 1.087506
C12 H43 1.091565
C12 H42 1.091698
C13 C15 1.335556
C13 H44 1.084203
C15 C17 1.470213
C16 C18 1.513760
C16 C21 1.464483
C16 H45 1.095299
C17 C20 1.396478
C17 C19 1.395001
C18 C25 1.387520
C18 C24 1.387503
C19 C22 1.384360
C19 H46 1.081282
C20 H47 1.082138
C20 C23 1.384444
C22 C26 1.385160
C22 H49 1.081689
C23 H50 1.081662
C23 C26 1.385926
C24 C27 1.383806
C24 H48 1.083921
C25 C28 1.385986
C25 H51 1.082680
C27 C29 1.387138
C28 C29 1.379948
C28 H52 1.082193
C30 C32 1.389488
C30 C31 1.389760
C31 H53 1.082135
C31 C33 1.389713
C32 C34 1.385784
C32 H54 1.082931
C33 C35 1.386403
C33 H55 1.082624
C34 C35 1.388728
C34 H56 1.081900
C35 H57 1.081931

Solvation input

CPCM Dielectric -0.03828232Eh

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 -2381.01013963 Eh
Nuclear Repulsion 4054.34266834 Eh
Electronic Energy -6435.35280797 Eh
One Electron Energy -11327.73111435 Eh
Two Electron Energy 4892.37830638 Eh
Potential Energy -4754.49543312 Eh
Kinetic Energy 2373.48529349 Eh
Virial Ratio 2.00317038
Dispersion correction -0.038936966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.03965 7.32111 0.28146
y 25.51455 -24.00077 1.51378
z -15.61111 13.76968 -1.84143
μ [Debye] 6.10118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01013963 Eh
Final Single Point Energy -2381.04907659
CPCM Dielectric -0.03828232 Eh
Nuclear Repulsion 4054.34266834 Eh
Dispersion correction -0.038936966 Eh

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