GENERAL INFO

Title: Flumethrin_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460104
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 1.744967
Cl2 C26 1.730462
F3 C29 1.335784
O4 C14 1.351306
O4 C16 1.415170
O5 C14 1.204951
O6 C27 1.365480
O6 C30 1.375042
N7 C21 1.150349
C8 C9 1.496415
C8 C12 1.506911
C8 C10 1.513020
C8 C11 1.508565
C9 C13 1.465092
C9 H36 1.083902
C9 C10 1.525682
C10 H37 1.083871
C10 C14 1.466997
C11 H39 1.089176
C11 H40 1.090994
C11 H38 1.090988
C12 H41 1.091018
C12 H42 1.087702
C12 H43 1.091286
C13 H44 1.084297
C13 C15 1.334036
C15 C17 1.468876
C16 C21 1.466291
C16 H45 1.093169
C16 C18 1.516558
C17 C20 1.394496
C17 C19 1.396462
C18 C24 1.393099
C18 C25 1.386163
C19 H46 1.082098
C19 C22 1.384029
C20 H47 1.081630
C20 C23 1.384714
C22 H49 1.081459
C22 C26 1.385570
C23 H50 1.081452
C23 C26 1.385607
C24 C27 1.381270
C24 H48 1.083013
C25 C28 1.388885
C25 H51 1.082120
C27 C29 1.389029
C28 C29 1.375989
C28 H52 1.081875
C30 C31 1.387885
C30 C32 1.389863
C31 C33 1.390140
C31 H53 1.082973
C32 H54 1.082881
C32 C34 1.385911
C33 H55 1.081517
C33 C35 1.386478
C34 C35 1.389558
C34 H56 1.082156
C35 H57 1.081762

Solvation input

CPCM Dielectric -0.04558600Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2380.99650021 Eh
Nuclear Repulsion 4052.11076180 Eh
Electronic Energy -6433.10726201 Eh
One Electron Energy -11323.91502962 Eh
Two Electron Energy 4890.80776761 Eh
Potential Energy -4754.48235996 Eh
Kinetic Energy 2373.48585976 Eh
Virial Ratio 2.00316439
Dispersion correction -0.038151122 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.45820 7.57224 1.11405
y 23.57173 -22.66339 0.90834
z 0.61023 -2.39258 -1.78235
μ [Debye] 5.82007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2380.99650021 Eh
Final Single Point Energy -2381.03465133
CPCM Dielectric -0.045586 Eh
Nuclear Repulsion 4052.1107618 Eh
Dispersion correction -0.038151122 Eh

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