GENERAL INFO

Title: Silafluofen_CONF316_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404570
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 1.889401
Si1 C7 1.884437
Si1 C9 1.883093
Si1 C8 1.883259
F2 C21 1.340527
O3 C16 1.347548
O3 C22 1.422775
O4 C19 1.360748
O4 C24 1.370938
C5 C6 1.526012
C5 H31 1.095783
C5 H30 1.096365
C6 H32 1.094520
C6 C10 1.531250
C6 H33 1.094326
C7 C11 1.400251
C7 C12 1.393723
C8 H35 1.092350
C8 H36 1.092146
C8 H34 1.092623
C9 H37 1.092138
C9 H39 1.092579
C9 H38 1.091811
C10 H40 1.094003
C10 H41 1.092693
C10 C13 1.502061
C11 H42 1.084906
C11 C14 1.382583
C12 H43 1.084412
C12 C15 1.390865
C13 C17 1.393332
C13 C18 1.389950
C14 C16 1.396753
C14 H44 1.083554
C15 H45 1.081840
C15 C16 1.392459
C17 H46 1.084195
C17 C19 1.384567
C18 H47 1.082846
C18 C20 1.389521
C19 C21 1.389178
C20 H48 1.082636
C20 C21 1.376812
C22 H50 1.090184
C22 H49 1.094068
C22 C23 1.513642
C23 H51 1.090317
C23 H52 1.090673
C23 H53 1.090911
C24 C25 1.386866
C24 C26 1.390100
C25 H54 1.082840
C25 C27 1.387864
C26 C28 1.387458
C26 H55 1.082793
C27 H56 1.082433
C27 C29 1.387342
C28 C29 1.388972
C28 H57 1.082601
C29 H58 1.081623

Solvation input

CPCM Dielectric -0.02414582Eh

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 -1510.06991078 Eh
Nuclear Repulsion 2866.49227710 Eh
Electronic Energy -4376.56218788 Eh
One Electron Energy -7763.21618846 Eh
Two Electron Energy 3386.65400058 Eh
Potential Energy -3013.98127396 Eh
Kinetic Energy 1503.91136318 Eh
Virial Ratio 2.00409502
Dispersion correction -0.030648254 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.72823 17.95659 -0.77164
y 35.92812 -34.24288 1.68525
z 9.77569 -9.64839 0.12730
μ [Debye] 4.72234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06991078 Eh
Final Single Point Energy -1510.10055904
CPCM Dielectric -0.02414582 Eh
Nuclear Repulsion 2866.4922771 Eh
Dispersion correction -0.030648254 Eh

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