GENERAL INFO

Title: Silafluofen_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463845
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 C7 1.881205
Si1 C9 1.884634
Si1 C8 1.881987
Si1 C5 1.896992
F2 C21 1.341708
O3 C16 1.350954
O3 C22 1.423985
O4 C24 1.372047
O4 C19 1.367779
C5 H30 1.095150
C5 C6 1.529035
C5 H31 1.095740
C6 C10 1.528615
C6 H33 1.093255
C6 H32 1.094301
C7 C11 1.392876
C7 C12 1.399857
C8 H36 1.091599
C8 H34 1.091688
C8 H35 1.091966
C9 H38 1.092164
C9 H37 1.091678
C9 H39 1.092049
C10 H40 1.092772
C10 H41 1.094400
C10 C13 1.506794
C11 H42 1.084124
C11 C14 1.391232
C12 H43 1.085106
C12 C15 1.382210
C13 C17 1.392624
C13 C18 1.393606
C14 H44 1.081526
C14 C16 1.392569
C15 C16 1.396714
C15 H45 1.082874
C17 H46 1.084114
C17 C19 1.385722
C18 H47 1.082800
C18 C20 1.387545
C19 C21 1.386684
C20 H48 1.082426
C20 C21 1.377942
C22 C23 1.514380
C22 H49 1.093508
C22 H50 1.089869
C23 H52 1.090429
C23 H51 1.089921
C23 H53 1.090143
C24 C26 1.388996
C24 C25 1.388215
C25 C27 1.388763
C25 H54 1.082742
C26 H55 1.082821
C26 C28 1.386371
C27 C29 1.387572
C27 H56 1.082231
C28 C29 1.389118
C28 H57 1.082208
C29 H58 1.081698

Solvation input

CPCM Dielectric -0.02893168Eh

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 -1510.05175828 Eh
Nuclear Repulsion 3043.28209265 Eh
Electronic Energy -4553.33385093 Eh
One Electron Energy -8117.94099033 Eh
Two Electron Energy 3564.60713940 Eh
Potential Energy -3013.96363979 Eh
Kinetic Energy 1503.91188151 Eh
Virial Ratio 2.00408260
Dispersion correction -0.036624459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.02075 20.97610 -1.04465
y 14.75136 -14.65740 0.09395
z 11.28383 -10.51916 0.76467
μ [Debye] 3.29928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05175828 Eh
Final Single Point Energy -1510.08838274
CPCM Dielectric -0.02893168 Eh
Nuclear Repulsion 3043.28209265 Eh
Dispersion correction -0.036624459 Eh

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