GENERAL INFO

Title: Silafluofen_CONF320_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463653
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 C5 1.889229
Si1 C7 1.882363
Si1 C9 1.881347
Si1 C8 1.883292
F2 C21 1.340050
O3 C16 1.348136
O3 C22 1.422531
O4 C24 1.371089
O4 C19 1.364905
C5 H30 1.095300
C5 H31 1.096692
C5 C6 1.526041
C6 C10 1.537234
C6 H33 1.094121
C6 H32 1.094589
C7 C11 1.400578
C7 C12 1.393117
C8 H34 1.092442
C8 H35 1.092179
C8 H36 1.092500
C9 H38 1.092102
C9 H37 1.092529
C9 H39 1.091920
C10 H40 1.093219
C10 H41 1.092771
C10 C13 1.501328
C11 H42 1.085134
C11 C14 1.381424
C12 H43 1.084295
C12 C15 1.391794
C13 C17 1.391237
C13 C18 1.393077
C14 C16 1.396939
C14 H44 1.083581
C15 H45 1.081856
C15 C16 1.392230
C17 H46 1.084082
C17 C19 1.386650
C18 H47 1.083232
C18 C20 1.387195
C19 C21 1.385242
C20 H48 1.082674
C20 C21 1.379657
C22 C23 1.513753
C22 H49 1.094325
C22 H50 1.090149
C23 H51 1.090622
C23 H52 1.090889
C23 H53 1.090146
C24 C26 1.389861
C24 C25 1.387440
C25 H54 1.082904
C25 C27 1.387959
C26 C28 1.387097
C26 H55 1.083070
C27 H56 1.082537
C27 C29 1.388137
C28 H57 1.082657
C28 C29 1.388476
C29 H58 1.082231

Solvation input

CPCM Dielectric -0.02365219Eh

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 -1510.06876896 Eh
Nuclear Repulsion 2908.03703507 Eh
Electronic Energy -4418.10580403 Eh
One Electron Energy -7846.36505200 Eh
Two Electron Energy 3428.25924797 Eh
Potential Energy -3013.98489631 Eh
Kinetic Energy 1503.91612736 Eh
Virial Ratio 2.00409108
Dispersion correction -0.032635773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.45117 15.52857 -0.92260
y 30.75001 -29.42991 1.32009
z 11.49697 -11.33755 0.15942
μ [Debye] 4.11368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06876896 Eh
Final Single Point Energy -1510.10140473
CPCM Dielectric -0.02365219 Eh
Nuclear Repulsion 2908.03703507 Eh
Dispersion correction -0.032635773 Eh

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