GENERAL INFO

Title: Silafluofen_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463896
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 C8 1.882193
Si1 C9 1.883731
Si1 C7 1.883134
Si1 C5 1.901489
F2 C21 1.341354
O3 C16 1.349190
O3 C22 1.423302
O4 C24 1.373184
O4 C19 1.366607
C5 H30 1.095790
C5 C6 1.527946
C5 H31 1.094871
C6 H32 1.093942
C6 H33 1.094459
C6 C10 1.528794
C7 C11 1.395268
C7 C12 1.398280
C8 H36 1.091118
C8 H34 1.091880
C8 H35 1.092353
C9 H39 1.091947
C9 H37 1.092150
C9 H38 1.091827
C10 H40 1.093173
C10 H41 1.092771
C10 C13 1.501311
C11 H42 1.084941
C11 C14 1.389113
C12 H43 1.084372
C12 C15 1.384807
C13 C17 1.392798
C13 C18 1.390999
C14 C16 1.393580
C14 H44 1.081539
C15 C16 1.395697
C15 H45 1.083826
C17 C19 1.385782
C17 H46 1.085065
C18 H47 1.082663
C18 C20 1.388257
C19 C21 1.387687
C20 H48 1.082304
C20 C21 1.377721
C22 H49 1.089913
C22 C23 1.513473
C22 H50 1.093581
C23 H51 1.090123
C23 H53 1.090408
C23 H52 1.090155
C24 C26 1.389543
C24 C25 1.387909
C25 H54 1.082686
C25 C27 1.386941
C26 C28 1.387711
C26 H55 1.082077
C27 C29 1.387973
C27 H56 1.082150
C28 C29 1.388503
C28 H57 1.082011
C29 H58 1.081601

Solvation input

CPCM Dielectric -0.02838198Eh

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 -1510.05086949 Eh
Nuclear Repulsion 2978.20954107 Eh
Electronic Energy -4488.26041057 Eh
One Electron Energy -7987.15266760 Eh
Two Electron Energy 3498.89225703 Eh
Potential Energy -3013.96833888 Eh
Kinetic Energy 1503.91746939 Eh
Virial Ratio 2.00407828
Dispersion correction -0.034598887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.24384 21.14492 -1.09892
y 24.78579 -23.78231 1.00348
z -0.99039 0.79348 -0.19691
μ [Debye] 3.81556

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05086949 Eh
Final Single Point Energy -1510.08546838
CPCM Dielectric -0.02838198 Eh
Nuclear Repulsion 2978.20954107 Eh
Dispersion correction -0.034598887 Eh

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