GENERAL INFO

Title: Silafluofen_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408454
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 1.884823
Si1 C9 1.881054
Si1 C8 1.882828
Si1 C5 1.906400
F2 C21 1.340858
O3 C22 1.425133
O3 C16 1.348517
O4 C24 1.372267
O4 C19 1.368937
C5 H30 1.094630
C5 H31 1.095903
C5 C6 1.527908
C6 H32 1.094108
C6 H33 1.093094
C6 C10 1.530165
C7 C11 1.393278
C7 C12 1.400884
C8 H34 1.091548
C8 H36 1.092176
C8 H35 1.092332
C9 H39 1.091837
C9 H38 1.091666
C9 H37 1.092358
C10 H41 1.093988
C10 H40 1.092278
C10 C13 1.502442
C11 C14 1.391698
C11 H42 1.084140
C12 H43 1.084835
C12 C15 1.382733
C13 C17 1.395088
C13 C18 1.389151
C14 H44 1.081656
C14 C16 1.392100
C15 C16 1.397415
C15 H45 1.083288
C17 H46 1.083594
C17 C19 1.380349
C18 H47 1.082640
C18 C20 1.391176
C19 C21 1.389834
C20 C21 1.376088
C20 H48 1.082374
C22 C23 1.508242
C22 H49 1.094541
C22 H50 1.094586
C23 H51 1.090193
C23 H52 1.089660
C23 H53 1.089728
C24 C26 1.388589
C24 C25 1.388441
C25 H54 1.082790
C25 C27 1.389256
C26 H55 1.082594
C26 C28 1.386202
C27 H56 1.082138
C27 C29 1.387495
C28 H57 1.082133
C28 C29 1.389033
C29 H58 1.081675

Solvation input

CPCM Dielectric -0.02625568Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05303371 Eh
Nuclear Repulsion 2981.26684421 Eh
Electronic Energy -4491.31987792 Eh
One Electron Energy -7993.30919767 Eh
Two Electron Energy 3501.98931975 Eh
Potential Energy -3013.97089748 Eh
Kinetic Energy 1503.91786378 Eh
Virial Ratio 2.00407946
Dispersion correction -0.034786029 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.27626 19.54857 -0.72770
y 21.55699 -21.07716 0.47983
z 0.62568 -1.83833 -1.21266
μ [Debye] 3.79598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05303371 Eh
Final Single Point Energy -1510.08781974
CPCM Dielectric -0.02625568 Eh
Nuclear Repulsion 2981.26684421 Eh
Dispersion correction -0.034786029 Eh

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