GENERAL INFO

Title: Silafluofen_CONF455_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463692
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 C9 1.881009
Si1 C7 1.882988
Si1 C8 1.884141
Si1 C5 1.888714
F2 C21 1.341351
O3 C16 1.345461
O3 C22 1.421365
O4 C19 1.362564
O4 C24 1.371223
C5 H31 1.094987
C5 C6 1.526707
C5 H30 1.096724
C6 C10 1.536880
C6 H32 1.094464
C6 H33 1.094420
C7 C11 1.392552
C7 C12 1.401474
C8 H34 1.092426
C8 H35 1.092160
C8 H36 1.092415
C9 H39 1.092046
C9 H38 1.092121
C9 H37 1.092635
C10 H41 1.093057
C10 C13 1.501581
C10 H40 1.092746
C11 H42 1.084330
C11 C14 1.391795
C12 H43 1.085110
C12 C15 1.381793
C13 C17 1.391255
C13 C18 1.392364
C14 C16 1.392146
C14 H44 1.081930
C15 H45 1.083597
C15 C16 1.397508
C17 H46 1.083743
C17 C19 1.387239
C18 H47 1.083170
C18 C20 1.387340
C19 C21 1.387225
C20 H48 1.082623
C20 C21 1.378844
C22 H50 1.095485
C22 H49 1.095210
C22 C23 1.508354
C23 H51 1.090206
C23 H53 1.090517
C23 H52 1.090587
C24 C25 1.387725
C24 C26 1.390290
C25 C27 1.387929
C25 H54 1.082889
C26 C28 1.387387
C26 H55 1.082815
C27 H56 1.082434
C27 C29 1.387931
C28 H57 1.082668
C28 C29 1.388217
C29 H58 1.082088

Solvation input

CPCM Dielectric -0.02339106Eh

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 -1510.07076073 Eh
Nuclear Repulsion 2884.86049728 Eh
Electronic Energy -4394.93125801 Eh
One Electron Energy -7799.77376391 Eh
Two Electron Energy 3404.84250590 Eh
Potential Energy -3013.97681332 Eh
Kinetic Energy 1503.90605259 Eh
Virial Ratio 2.00409913
Dispersion correction -0.031230314 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.35086 13.47928 -0.87158
y 31.85466 -30.22287 1.63180
z -0.17257 -0.59595 -0.76852
μ [Debye] 5.09187

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07076073 Eh
Final Single Point Energy -1510.10199105
CPCM Dielectric -0.02339106 Eh
Nuclear Repulsion 2884.86049728 Eh
Dispersion correction -0.031230314 Eh

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