GENERAL INFO

Title: Silafluofen_CONF245_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404598
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H29FO2Si
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
Si1 C7 1.882579
Si1 C8 1.883487
Si1 C9 1.881067
Si1 C5 1.889651
F2 C21 1.341556
O3 C16 1.346725
O3 C22 1.421814
O4 C19 1.359355
O4 C24 1.368151
C5 H30 1.095914
C5 H31 1.096436
C5 C6 1.526287
C6 C10 1.535279
C6 H33 1.094052
C6 H32 1.094741
C7 C11 1.401367
C7 C12 1.392377
C8 H35 1.092516
C8 H36 1.092067
C8 H34 1.092638
C9 H39 1.091717
C9 H38 1.092153
C9 H37 1.092615
C10 H41 1.093132
C10 C13 1.502539
C10 H40 1.093100
C11 H42 1.085250
C11 C14 1.381786
C12 C15 1.391830
C12 H43 1.084172
C13 C17 1.394127
C13 C18 1.391109
C14 C16 1.397339
C14 H44 1.083622
C15 H45 1.081886
C15 C16 1.391317
C17 H46 1.083904
C17 C19 1.387033
C18 C20 1.388435
C18 H47 1.082709
C19 C21 1.390182
C20 H48 1.082630
C20 C21 1.376296
C22 C23 1.508299
C22 H50 1.095074
C22 H49 1.095262
C23 H51 1.090538
C23 H53 1.090131
C23 H52 1.090956
C24 C26 1.388179
C24 C25 1.389332
C25 C27 1.387797
C25 H54 1.082880
C26 H55 1.082871
C26 C28 1.387021
C27 C29 1.388105
C27 H56 1.081930
C28 C29 1.387802
C28 H57 1.082440
C29 H58 1.082167

Solvation input

CPCM Dielectric -0.02274871Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.07190273 Eh
Nuclear Repulsion 2883.41135722 Eh
Electronic Energy -4393.48325995 Eh
One Electron Energy -7796.90651764 Eh
Two Electron Energy 3403.42325770 Eh
Potential Energy -3013.97271087 Eh
Kinetic Energy 1503.90080813 Eh
Virial Ratio 2.00410339
Dispersion correction -0.030643816 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.48736 14.78983 -0.69753
y 31.67286 -29.92838 1.74449
z -2.88918 1.87966 -1.00952
μ [Debye] 5.42119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07190273 Eh
Final Single Point Energy -1510.10254655
CPCM Dielectric -0.02274871 Eh
Nuclear Repulsion 2883.41135722 Eh
Dispersion correction -0.030643816 Eh

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