GENERAL INFO

Title: Silafluofen_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407211
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 C8 1.881988
Si1 C9 1.888744
Si1 C7 1.879828
Si1 C5 1.896179
F2 C21 1.343061
O3 C16 1.350574
O3 C22 1.423672
O4 C24 1.371208
O4 C19 1.362761
C5 H31 1.096161
C5 H30 1.096106
C5 C6 1.534100
C6 H33 1.094100
C6 C10 1.528358
C6 H32 1.093175
C7 C12 1.391707
C7 C11 1.400866
C8 H34 1.091849
C8 H36 1.091202
C8 H35 1.092138
C9 H37 1.091668
C9 H39 1.092156
C9 H38 1.092470
C10 C13 1.504933
C10 H41 1.092739
C10 H40 1.094226
C11 H42 1.085132
C11 C14 1.381674
C12 H43 1.083996
C12 C15 1.391507
C13 C17 1.392005
C13 C18 1.392710
C14 H44 1.083574
C14 C16 1.396918
C15 C16 1.390193
C15 H45 1.081683
C17 H46 1.083431
C17 C19 1.387532
C18 C20 1.387431
C18 H47 1.082850
C19 C21 1.386699
C20 H48 1.082457
C20 C21 1.377546
C22 C23 1.508485
C22 H50 1.094432
C22 H49 1.094497
C23 H53 1.090655
C23 H51 1.090213
C23 H52 1.089587
C24 C25 1.389626
C24 C26 1.387371
C25 C27 1.387072
C25 H54 1.082652
C26 C28 1.387758
C26 H55 1.082414
C27 C29 1.388837
C27 H56 1.082179
C28 H57 1.082185
C28 C29 1.387829
C29 H58 1.081690

Solvation input

CPCM Dielectric -0.02562787Eh

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 -1510.05057356 Eh
Nuclear Repulsion 3069.28006591 Eh
Electronic Energy -4579.33063946 Eh
One Electron Energy -8170.07100092 Eh
Two Electron Energy 3590.74036145 Eh
Potential Energy -3013.96118839 Eh
Kinetic Energy 1503.91061483 Eh
Virial Ratio 2.00408266
Dispersion correction -0.037042171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.58449 16.89285 -0.69164
y 9.70967 -10.33750 -0.62783
z -3.09190 2.40728 -0.68461
μ [Debye] 2.94370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05057356 Eh
Final Single Point Energy -1510.08761573
CPCM Dielectric -0.02562787 Eh
Nuclear Repulsion 3069.28006591 Eh
Dispersion correction -0.037042171 Eh

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