GENERAL INFO

Title: Silafluofen_CONF566_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444608
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 1.884162
Si1 C9 1.883244
Si1 C7 1.882233
Si1 C5 1.890682
F2 C21 1.339854
O3 C16 1.345851
O3 C22 1.421151
O4 C24 1.368029
O4 C19 1.366122
C5 H31 1.096632
C5 H30 1.095692
C5 C6 1.526931
C6 H32 1.093354
C6 C10 1.530389
C6 H33 1.093912
C7 C12 1.392841
C7 C11 1.400786
C8 H35 1.092209
C8 H34 1.092495
C8 H36 1.092677
C9 H38 1.092590
C9 H37 1.091913
C9 H39 1.092030
C10 H40 1.092947
C10 H41 1.095001
C10 C13 1.507317
C11 C14 1.381991
C11 H42 1.084988
C12 C15 1.391149
C12 H43 1.084271
C13 C18 1.392698
C13 C17 1.392992
C14 H44 1.083585
C14 C16 1.397125
C15 C16 1.392075
C15 H45 1.081836
C17 H46 1.084437
C17 C19 1.385434
C18 C20 1.388064
C18 H47 1.083127
C19 C21 1.385740
C20 H48 1.082625
C20 C21 1.378289
C22 H50 1.095297
C22 C23 1.508193
C22 H49 1.095392
C23 H51 1.090202
C23 H52 1.090547
C23 H53 1.090535
C24 C26 1.389125
C24 C25 1.389554
C25 C27 1.388938
C25 H54 1.082852
C26 H55 1.082886
C26 C28 1.386150
C27 C29 1.387259
C27 H56 1.082557
C28 H57 1.082446
C28 C29 1.389084
C29 H58 1.081915

Solvation input

CPCM Dielectric -0.02346477Eh

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 -1510.07035290 Eh
Nuclear Repulsion 2902.21427187 Eh
Electronic Energy -4412.28462477 Eh
One Electron Energy -7834.71711331 Eh
Two Electron Energy 3422.43248854 Eh
Potential Energy -3013.97466672 Eh
Kinetic Energy 1503.90431382 Eh
Virial Ratio 2.00410002
Dispersion correction -0.031919858 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.43457 13.23051 -1.20406
y 34.66184 -33.05079 1.61105
z 0.77313 -1.05827 -0.28514
μ [Debye] 5.16338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0703529 Eh
Final Single Point Energy -1510.10227275
CPCM Dielectric -0.02346477 Eh
Nuclear Repulsion 2902.21427187 Eh
Dispersion correction -0.031919858 Eh

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