GENERAL INFO

Title: Silafluofen_CONF323_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404566
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 1.881978
Si1 C9 1.882753
Si1 C7 1.884441
Si1 C5 1.891441
F2 C21 1.340857
O3 C22 1.423487
O3 C16 1.347508
O4 C24 1.370493
O4 C19 1.362267
C5 C6 1.526828
C5 H30 1.095260
C5 H31 1.096431
C6 H33 1.095205
C6 H32 1.094163
C6 C10 1.531752
C7 C12 1.395342
C7 C11 1.398251
C8 H35 1.091704
C8 H36 1.092156
C8 H34 1.092588
C9 H38 1.092223
C9 H39 1.092608
C9 H37 1.092288
C10 H41 1.093912
C10 C13 1.502898
C10 H40 1.092742
C11 H42 1.084266
C11 C14 1.384502
C12 C15 1.388978
C12 H43 1.085107
C13 C18 1.390519
C13 C17 1.392987
C14 H44 1.083649
C14 C16 1.396007
C15 C16 1.393807
C15 H45 1.081606
C17 C19 1.385211
C17 H46 1.084440
C18 C20 1.389070
C18 H47 1.082908
C19 C21 1.388414
C20 H48 1.082584
C20 C21 1.377570
C22 H49 1.090466
C22 C23 1.513868
C22 H50 1.093932
C23 H51 1.091090
C23 H52 1.089885
C23 H53 1.090335
C24 C25 1.389996
C24 C26 1.387538
C25 C27 1.387586
C25 H54 1.082702
C26 H55 1.082933
C26 C28 1.387617
C27 C29 1.388304
C27 H56 1.082211
C28 C29 1.388194
C28 H57 1.082421
C29 H58 1.081923

Solvation input

CPCM Dielectric -0.02431794Eh

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 -1510.06912439 Eh
Nuclear Repulsion 2900.79447079 Eh
Electronic Energy -4410.86359518 Eh
One Electron Energy -7831.81623631 Eh
Two Electron Energy 3420.95264114 Eh
Potential Energy -3013.97328763 Eh
Kinetic Energy 1503.90416324 Eh
Virial Ratio 2.00409930
Dispersion correction -0.031629274 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.91924 17.09948 -0.81976
y 29.82321 -28.57042 1.25279
z -3.55224 2.69790 -0.85434
μ [Debye] 4.38148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06912439 Eh
Final Single Point Energy -1510.10075366
CPCM Dielectric -0.02431794 Eh
Nuclear Repulsion 2900.79447079 Eh
Dispersion correction -0.031629274 Eh

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