GENERAL INFO

Title: Silafluofen_CONF646_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415439
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 1.883444
Si1 C5 1.887920
Si1 C7 1.884326
Si1 C9 1.882260
F2 C21 1.341441
O3 C22 1.421068
O3 C16 1.345843
O4 C24 1.370022
O4 C19 1.361917
C5 H30 1.096242
C5 H31 1.095240
C5 C6 1.528130
C6 H33 1.093335
C6 H32 1.094759
C6 C10 1.533042
C7 C12 1.401669
C7 C11 1.392697
C8 H34 1.092303
C8 H36 1.092206
C8 H35 1.092601
C9 H37 1.092674
C9 H38 1.092116
C9 H39 1.091819
C10 H40 1.092849
C10 H41 1.093485
C10 C13 1.503733
C11 H42 1.084390
C11 C14 1.391674
C12 C15 1.381741
C12 H43 1.084889
C13 C18 1.393933
C13 C17 1.390322
C14 H44 1.081819
C14 C16 1.392134
C15 C16 1.397291
C15 H45 1.083712
C17 H46 1.083877
C17 C19 1.389305
C18 C20 1.386244
C18 H47 1.083137
C19 C21 1.386175
C20 H48 1.082710
C20 C21 1.379763
C22 C23 1.508545
C22 H49 1.095327
C22 H50 1.095276
C23 H53 1.090604
C23 H52 1.090647
C23 H51 1.090057
C24 C26 1.387396
C24 C25 1.389704
C25 H54 1.082887
C25 C27 1.387258
C26 H55 1.082828
C26 C28 1.387568
C27 C29 1.388630
C27 H56 1.082446
C28 C29 1.387868
C28 H57 1.082388
C29 H58 1.082028

Solvation input

CPCM Dielectric -0.02334703Eh

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 -1510.07109095 Eh
Nuclear Repulsion 2792.31184588 Eh
Electronic Energy -4302.38293683 Eh
One Electron Energy -7615.08211624 Eh
Two Electron Energy 3312.69917941 Eh
Potential Energy -3013.97581669 Eh
Kinetic Energy 1503.90472574 Eh
Virial Ratio 2.00410024
Dispersion correction -0.028631165 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.02348 25.83466 -1.18882
y 18.49987 -17.16091 1.33896
z 9.38696 -9.82240 -0.43544
μ [Debye] 4.68390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07109095 Eh
Final Single Point Energy -1510.09972212
CPCM Dielectric -0.02334703 Eh
Nuclear Repulsion 2792.31184588 Eh
Dispersion correction -0.028631165 Eh

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