GENERAL INFO

Title: Flumethrin_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419098
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 1.744686
Cl2 C26 1.730936
F3 C29 1.335901
O4 C14 1.345298
O4 C16 1.418737
O5 C14 1.203280
O6 C27 1.359657
O6 C30 1.371616
N7 C21 1.148345
C8 C12 1.508391
C8 C11 1.509239
C8 C9 1.503527
C8 C10 1.517107
C9 C13 1.467354
C9 H36 1.084112
C9 C10 1.515785
C10 H37 1.084400
C10 C14 1.472307
C11 H40 1.091746
C11 H38 1.091503
C11 H39 1.089298
C12 H43 1.092030
C12 H41 1.091684
C12 H42 1.087960
C13 H44 1.084418
C13 C15 1.334220
C15 C17 1.471906
C16 C18 1.510960
C16 H45 1.095076
C16 C21 1.464969
C17 C20 1.396097
C17 C19 1.395215
C18 C25 1.388907
C18 C24 1.387665
C19 C22 1.384839
C19 H46 1.081825
C20 C23 1.384509
C20 H47 1.082339
C22 C26 1.385719
C22 H49 1.081804
C23 H50 1.081712
C23 C26 1.385876
C24 C27 1.384721
C24 H48 1.083453
C25 H51 1.082341
C25 C28 1.386233
C27 C29 1.389584
C28 H52 1.082259
C28 C29 1.378528
C30 C32 1.388271
C30 C31 1.388235
C31 C33 1.388827
C31 H53 1.083185
C32 C34 1.386290
C32 H54 1.083036
C33 H55 1.082605
C33 C35 1.387346
C34 C35 1.389095
C34 H56 1.082421
C35 H57 1.082010

Solvation input

CPCM Dielectric -0.03805036Eh

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 -2381.01572109 Eh
Nuclear Repulsion 3602.56583310 Eh
Electronic Energy -5983.58155419 Eh
One Electron Energy -10424.16289515 Eh
Two Electron Energy 4440.58134095 Eh
Potential Energy -4754.48963578 Eh
Kinetic Energy 2373.47391469 Eh
Virial Ratio 2.00317754
Dispersion correction -0.028823796 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.22159 14.93845 0.71686
y -20.64752 19.89588 -0.75164
z 9.18676 -7.70323 1.48353
μ [Debye] 4.60320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01572109 Eh
Final Single Point Energy -2381.04454488
CPCM Dielectric -0.03805036 Eh
Nuclear Repulsion 3602.5658331 Eh
Dispersion correction -0.028823796 Eh

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