GENERAL INFO

Title: Flumethrin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460061
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 1.745231
Cl2 C26 1.730174
F3 C29 1.334882
O4 C14 1.343173
O4 C16 1.415137
O5 C14 1.204364
O6 C30 1.371741
O6 C27 1.359163
N7 C21 1.148336
C8 C10 1.517313
C8 C12 1.509603
C8 C9 1.495754
C8 C11 1.510167
C9 C13 1.467886
C9 H36 1.083393
C9 C10 1.526029
C10 H37 1.084374
C10 C14 1.472896
C11 H40 1.091587
C11 H38 1.091304
C11 H39 1.089591
C12 H42 1.091520
C12 H43 1.087665
C12 H41 1.091573
C13 H44 1.083488
C13 C15 1.335115
C15 C17 1.472223
C16 C21 1.464964
C16 C18 1.513878
C16 H45 1.095622
C17 C19 1.397667
C17 C20 1.394717
C18 C25 1.388204
C18 C24 1.386429
C19 H46 1.081717
C19 C22 1.382946
C20 C23 1.385502
C20 H47 1.081021
C22 H49 1.081813
C22 C26 1.386828
C23 C26 1.383852
C23 H50 1.081639
C24 C27 1.384868
C24 H48 1.083375
C25 C28 1.385603
C25 H51 1.082730
C27 C29 1.387198
C28 C29 1.379768
C28 H52 1.082223
C30 C31 1.389135
C30 C32 1.389002
C31 C33 1.385467
C31 H53 1.082916
C32 H54 1.082418
C32 C34 1.389846
C33 C35 1.389092
C33 H55 1.082527
C34 C35 1.386304
C34 H56 1.082547
C35 H57 1.081687

Solvation input

CPCM Dielectric -0.03775157Eh

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 -2381.01020421 Eh
Nuclear Repulsion 4049.43469605 Eh
Electronic Energy -6430.44490027 Eh
One Electron Energy -11318.12766232 Eh
Two Electron Energy 4887.68276205 Eh
Potential Energy -4754.49781057 Eh
Kinetic Energy 2373.48760636 Eh
Virial Ratio 2.00316943
Dispersion correction -0.038584605 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.45358 6.94917 0.49559
y 27.68992 -25.84211 1.84781
z -12.21342 10.66635 -1.54707
μ [Debye] 6.25377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01020421 Eh
Final Single Point Energy -2381.04878882
CPCM Dielectric -0.03775157 Eh
Nuclear Repulsion 4049.43469605 Eh
Dispersion correction -0.038584605 Eh

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