GENERAL INFO

Title: Silafluofen_CONF456_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404528
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 1.889536
Si1 C7 1.885164
Si1 C9 1.882093
Si1 C8 1.882066
F2 C21 1.340565
O3 C16 1.346215
O3 C22 1.421690
O4 C24 1.367805
O4 C19 1.360486
C5 C6 1.528074
C5 H30 1.095474
C5 H31 1.095868
C6 C10 1.528643
C6 H32 1.093115
C6 H33 1.094785
C7 C11 1.400704
C7 C12 1.394513
C8 H35 1.091923
C8 H36 1.092039
C8 H34 1.092648
C9 H38 1.092190
C9 H37 1.091922
C9 H39 1.092569
C10 C13 1.507086
C10 H40 1.095030
C10 H41 1.092944
C11 H42 1.084421
C11 C14 1.383159
C12 H43 1.084615
C12 C15 1.390309
C13 C18 1.391421
C13 C17 1.394004
C14 H44 1.083584
C14 C16 1.396370
C15 H45 1.081773
C15 C16 1.392743
C17 H46 1.083441
C17 C19 1.385950
C18 C20 1.388468
C18 H47 1.082836
C19 C21 1.389027
C20 H48 1.082570
C20 C21 1.376582
C22 C23 1.508336
C22 H50 1.095294
C22 H49 1.095465
C23 H51 1.090657
C23 H52 1.090482
C23 H53 1.090167
C24 C26 1.388536
C24 C25 1.389728
C25 C27 1.388037
C25 H54 1.082398
C26 C28 1.386707
C26 H55 1.082999
C27 H56 1.082461
C27 C29 1.387832
C28 H57 1.081898
C28 C29 1.387901
C29 H58 1.082033

Solvation input

CPCM Dielectric -0.02515335Eh

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 -1510.07022657 Eh
Nuclear Repulsion 2945.34542532 Eh
Electronic Energy -4455.41565190 Eh
One Electron Energy -7921.40134831 Eh
Two Electron Energy 3465.98569641 Eh
Potential Energy -3013.97358781 Eh
Kinetic Energy 1503.90336124 Eh
Virial Ratio 2.00410057
Dispersion correction -0.032183893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.43177 13.87697 -0.55480
y 21.85809 -21.52136 0.33673
z 12.78852 -12.26643 0.52209
μ [Debye] 2.11713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07022657 Eh
Final Single Point Energy -1510.10241046
CPCM Dielectric -0.02515335 Eh
Nuclear Repulsion 2945.34542532 Eh
Dispersion correction -0.032183893 Eh

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