GENERAL INFO

Title: Flumethrin_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460063
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 1.745662
Cl2 C26 1.730816
F3 C29 1.336202
O4 C14 1.344076
O4 C16 1.415278
O5 C14 1.204670
O6 C30 1.373384
O6 C27 1.354655
N7 C21 1.148858
C8 C11 1.510457
C8 C9 1.487723
C8 C12 1.508549
C8 C10 1.516768
C9 C13 1.477903
C9 H36 1.087966
C9 C10 1.521736
C10 H37 1.083763
C10 C14 1.468099
C11 H38 1.092044
C11 H40 1.090740
C11 H39 1.091436
C12 H41 1.091740
C12 H43 1.091315
C12 H42 1.087398
C13 H44 1.085237
C13 C15 1.332142
C15 C17 1.470070
C16 H45 1.094164
C16 C21 1.471540
C16 C18 1.508436
C17 C19 1.394304
C17 C20 1.394489
C18 C24 1.391967
C18 C25 1.384221
C19 C22 1.385650
C19 H46 1.082321
C20 H47 1.082065
C20 C23 1.383728
C22 H49 1.081678
C22 C26 1.385497
C23 H50 1.081867
C23 C26 1.386536
C24 H48 1.083464
C24 C27 1.383427
C25 C28 1.389167
C25 H51 1.082060
C27 C29 1.393030
C28 H52 1.082127
C28 C29 1.375282
C30 C32 1.388949
C30 C31 1.386250
C31 C33 1.388174
C31 H53 1.082808
C32 H54 1.083167
C32 C34 1.387257
C33 H55 1.082752
C33 C35 1.387963
C34 H56 1.082427
C34 C35 1.389075
C35 H57 1.082119

Solvation input

CPCM Dielectric -0.03817465Eh

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 -2381.01156575 Eh
Nuclear Repulsion 3933.63617060 Eh
Electronic Energy -6314.64773635 Eh
One Electron Energy -11087.18009961 Eh
Two Electron Energy 4772.53236327 Eh
Potential Energy -4754.50559537 Eh
Kinetic Energy 2373.49402962 Eh
Virial Ratio 2.00316729
Dispersion correction -0.033958011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.92197 6.22850 0.30653
y 25.99726 -24.57631 1.42095
z -7.59527 5.44224 -2.15303
μ [Debye] 6.60310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01156575 Eh
Final Single Point Energy -2381.04552376
CPCM Dielectric -0.03817465 Eh
Nuclear Repulsion 3933.6361706 Eh
Dispersion correction -0.033958011 Eh

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