GENERAL INFO

Title: Flumethrin_CONF38_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412295
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 1.745143
Cl2 C26 1.730710
F3 C29 1.336036
O4 C16 1.418769
O4 C14 1.345814
O5 C14 1.203400
O6 C27 1.358195
O6 C30 1.372505
N7 C21 1.148172
C8 C9 1.500466
C8 C10 1.515686
C8 C11 1.509779
C8 C12 1.509437
C9 H36 1.084063
C9 C13 1.466188
C9 C10 1.520301
C10 H37 1.083993
C10 C14 1.471118
C11 H39 1.091883
C11 H40 1.091696
C11 H38 1.089481
C12 H41 1.091854
C12 H42 1.087617
C12 H43 1.091640
C13 C15 1.333704
C13 H44 1.084524
C15 C17 1.471171
C16 C21 1.465216
C16 H45 1.095416
C16 C18 1.510648
C17 C20 1.395411
C17 C19 1.394914
C18 C25 1.386233
C18 C24 1.389525
C19 H46 1.081901
C19 C22 1.384384
C20 C23 1.384898
C20 H47 1.082272
C22 H49 1.081648
C22 C26 1.385953
C23 C26 1.385430
C23 H50 1.081640
C24 H48 1.084139
C24 C27 1.384995
C25 H51 1.082400
C25 C28 1.387126
C27 C29 1.389867
C28 H52 1.082298
C28 C29 1.377790
C30 C31 1.388810
C30 C32 1.386552
C31 C33 1.387411
C31 H53 1.083215
C32 C34 1.387787
C32 H54 1.082707
C33 C35 1.388611
C33 H55 1.082458
C34 C35 1.387737
C34 H56 1.082280
C35 H57 1.082002

Solvation input

CPCM Dielectric -0.03801627Eh

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 -2381.01498548 Eh
Nuclear Repulsion 3721.90157370 Eh
Electronic Energy -6102.91655918 Eh
One Electron Energy -10662.38422676 Eh
Two Electron Energy 4559.46766758 Eh
Potential Energy -4754.50491600 Eh
Kinetic Energy 2373.48993052 Eh
Virial Ratio 2.00317046
Dispersion correction -0.031317474 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.10878 6.03705 0.92827
y -16.54767 16.41904 -0.12863
z -18.82590 17.46968 -1.35621
μ [Debye] 4.19015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2381.01498548 Eh
Final Single Point Energy -2381.04630295
CPCM Dielectric -0.03801627 Eh
Nuclear Repulsion 3721.9015737 Eh
Dispersion correction -0.031317474 Eh

Report data Creative Commons License
This HTML file Creative Commons License