GENERAL INFO

Title: Silafluofen_CONF267_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404590
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 1.883427
Si1 C7 1.884150
Si1 C9 1.883849
Si1 C5 1.889508
F2 C21 1.340664
O3 C22 1.422983
O3 C16 1.347631
O4 C24 1.371763
O4 C19 1.361408
C5 H31 1.096292
C5 C6 1.526201
C5 H30 1.095979
C6 H33 1.094362
C6 H32 1.094423
C6 C10 1.531490
C7 C11 1.399991
C7 C12 1.393929
C8 H36 1.091796
C8 H34 1.092204
C8 H35 1.092649
C9 H38 1.092119
C9 H37 1.092238
C9 H39 1.092693
C10 H41 1.094034
C10 C13 1.502462
C10 H40 1.092707
C11 H42 1.084793
C11 C14 1.382795
C12 H43 1.084624
C12 C15 1.390433
C13 C17 1.393524
C13 C18 1.389960
C14 C16 1.396515
C14 H44 1.083568
C15 H45 1.081708
C15 C16 1.392843
C17 H46 1.084135
C17 C19 1.385116
C18 H47 1.082831
C18 C20 1.389195
C19 C21 1.389462
C20 H48 1.082711
C20 C21 1.376928
C22 H50 1.090253
C22 C23 1.513723
C22 H49 1.094154
C23 H53 1.091070
C23 H52 1.090730
C23 H51 1.090087
C24 C26 1.386724
C24 C25 1.389979
C25 C27 1.386975
C25 H54 1.082831
C26 C28 1.388346
C26 H55 1.082858
C27 C29 1.389091
C27 H56 1.082493
C28 C29 1.387475
C28 H57 1.082409
C29 H58 1.081986

Solvation input

CPCM Dielectric -0.02409688Eh

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 -1510.06969230 Eh
Nuclear Repulsion 2877.26921304 Eh
Electronic Energy -4387.33890534 Eh
One Electron Energy -7784.65273535 Eh
Two Electron Energy 3397.31383002 Eh
Potential Energy -3013.97478714 Eh
Kinetic Energy 1503.90509484 Eh
Virial Ratio 2.00409906
Dispersion correction -0.031307701 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.24344 17.50101 -0.74243
y 31.77228 -30.28753 1.48475
z 7.04038 -6.46815 0.57223
μ [Debye] 4.46310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0696923 Eh
Final Single Point Energy -1510.101
CPCM Dielectric -0.02409688 Eh
Nuclear Repulsion 2877.26921304 Eh
Dispersion correction -0.031307701 Eh

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