GENERAL INFO

Title: Silafluofen_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404572
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 C5 1.887610
Si1 C9 1.881942
Si1 C7 1.886904
Si1 C8 1.884649
F2 C21 1.341660
O3 C16 1.346573
O3 C22 1.422037
O4 C19 1.358235
O4 C24 1.368275
C5 H31 1.094493
C5 H30 1.095819
C5 C6 1.533014
C6 C10 1.535774
C6 H33 1.092658
C6 H32 1.095841
C7 C11 1.394868
C7 C12 1.401126
C8 H36 1.092242
C8 H34 1.092593
C8 H35 1.092518
C9 H39 1.092175
C9 H38 1.092552
C9 H37 1.091866
C10 H41 1.093239
C10 C13 1.503668
C10 H40 1.092831
C11 H42 1.084604
C11 C14 1.391307
C12 H43 1.084784
C12 C15 1.382349
C13 C17 1.394678
C13 C18 1.389045
C14 C16 1.392909
C14 H44 1.081972
C15 H45 1.083615
C15 C16 1.396472
C17 H46 1.083074
C17 C19 1.384221
C18 H47 1.082705
C18 C20 1.390922
C19 C21 1.391361
C20 H48 1.082758
C20 C21 1.375182
C22 C23 1.512987
C22 H50 1.094267
C22 H49 1.090339
C23 H51 1.091122
C23 H52 1.090768
C23 H53 1.089351
C24 C26 1.389267
C24 C25 1.389764
C25 C27 1.387823
C25 H54 1.082016
C26 H55 1.082957
C26 C28 1.386652
C27 H56 1.082599
C27 C29 1.387699
C28 H57 1.082408
C28 C29 1.388337
C29 H58 1.082041

Solvation input

CPCM Dielectric -0.02273078Eh

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 -1510.06625036 Eh
Nuclear Repulsion 3067.51094622 Eh
Electronic Energy -4577.57719657 Eh
One Electron Energy -8165.74420669 Eh
Two Electron Energy 3588.16701012 Eh
Potential Energy -3013.96577271 Eh
Kinetic Energy 1503.89952235 Eh
Virial Ratio 2.00410049
Dispersion correction -0.037887395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.43972 15.83635 -0.60337
y 21.75172 -20.64650 1.10523
z -9.95174 8.78668 -1.16506
μ [Debye] 4.36046

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06625036 Eh
Final Single Point Energy -1510.10413775
CPCM Dielectric -0.02273078 Eh
Nuclear Repulsion 3067.51094622 Eh
Dispersion correction -0.037887395 Eh

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