GENERAL INFO

Title: Silafluofen_CONF315_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408713
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 1.883696
Si1 C9 1.883704
Si1 C8 1.882463
Si1 C5 1.889820
F2 C21 1.341020
O3 C16 1.346052
O3 C22 1.421759
O4 C24 1.371681
O4 C19 1.361175
C5 H31 1.096335
C5 C6 1.525938
C5 H30 1.095941
C6 H33 1.094389
C6 H32 1.094434
C6 C10 1.531547
C7 C12 1.393085
C7 C11 1.401230
C8 H35 1.091789
C8 H36 1.092154
C8 H34 1.092623
C9 H39 1.092233
C9 H38 1.092202
C9 H37 1.092713
C10 H41 1.094101
C10 C13 1.502579
C10 H40 1.092670
C11 H42 1.084988
C11 C14 1.382100
C12 H43 1.084461
C12 C15 1.391214
C13 C17 1.393415
C13 C18 1.390020
C14 C16 1.396602
C14 H44 1.083593
C15 H45 1.081782
C15 C16 1.392062
C17 H46 1.084101
C17 C19 1.384990
C18 H47 1.082845
C18 C20 1.389476
C19 C21 1.389452
C20 H48 1.082692
C20 C21 1.376941
C22 C23 1.508213
C22 H49 1.095194
C22 H50 1.095313
C23 H53 1.090073
C23 H52 1.090597
C23 H51 1.090820
C24 C26 1.386614
C24 C25 1.390042
C25 C27 1.386940
C25 H54 1.082874
C26 C28 1.388406
C26 H55 1.082883
C27 C29 1.389333
C27 H56 1.082460
C28 C29 1.387357
C28 H57 1.082424
C29 H58 1.081837

Solvation input

CPCM Dielectric -0.02393061Eh

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 -1510.07215855 Eh
Nuclear Repulsion 2865.58369373 Eh
Electronic Energy -4375.65585228 Eh
One Electron Energy -7761.31076017 Eh
Two Electron Energy 3385.65490789 Eh
Potential Energy -3013.98065169 Eh
Kinetic Energy 1503.90849314 Eh
Virial Ratio 2.00409843
Dispersion correction -0.030565245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.36144 15.61933 -0.74211
y 34.10366 -32.61595 1.48771
z 4.24945 -3.74058 0.50887
μ [Debye] 4.41934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07215855 Eh
Final Single Point Energy -1510.10272379
CPCM Dielectric -0.02393061 Eh
Nuclear Repulsion 2865.58369373 Eh
Dispersion correction -0.030565245 Eh

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