GENERAL INFO

Title: Silafluofen_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404533
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 C7 1.882024
Si1 C9 1.883136
Si1 C8 1.883467
Si1 C5 1.902956
F2 C21 1.339769
O3 C16 1.345654
O3 C22 1.421802
O4 C19 1.362987
O4 C24 1.366036
C5 H30 1.095252
C5 C6 1.528231
C5 H31 1.096221
C6 C10 1.528778
C6 H33 1.093315
C6 H32 1.094786
C7 C11 1.395070
C7 C12 1.398404
C8 H34 1.092434
C8 H35 1.092133
C8 H36 1.092810
C9 H38 1.091679
C9 H37 1.092224
C9 H39 1.092775
C10 H40 1.093094
C10 H41 1.093107
C10 C13 1.501731
C11 H42 1.085294
C11 C14 1.388732
C12 H43 1.084243
C12 C15 1.384014
C13 C18 1.391138
C13 C17 1.393443
C14 H44 1.081561
C14 C16 1.394285
C15 H45 1.083655
C15 C16 1.395979
C17 H46 1.085577
C17 C19 1.386112
C18 C20 1.387644
C18 H47 1.083000
C19 C21 1.387817
C20 H48 1.082579
C20 C21 1.377912
C22 H50 1.094344
C22 C23 1.514065
C22 H49 1.090189
C23 H51 1.090068
C23 H53 1.090661
C23 H52 1.090899
C24 C25 1.389232
C24 C26 1.390320
C25 H54 1.082035
C25 C27 1.389133
C26 H55 1.083055
C26 C28 1.385518
C27 C29 1.386833
C27 H56 1.082541
C28 H57 1.082472
C28 C29 1.388789
C29 H58 1.081913

Solvation input

CPCM Dielectric -0.02409118Eh

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 -1510.06753759 Eh
Nuclear Repulsion 2974.35829439 Eh
Electronic Energy -4484.42583198 Eh
One Electron Energy -7979.31738253 Eh
Two Electron Energy 3494.89155055 Eh
Potential Energy -3013.98118416 Eh
Kinetic Energy 1503.91364657 Eh
Virial Ratio 2.00409192
Dispersion correction -0.034257528 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.08174 20.20272 -0.87901
y 27.36168 -26.60899 0.75269
z 8.93776 -8.42412 0.51364
μ [Debye] 3.21820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06753759 Eh
Final Single Point Energy -1510.10179512
CPCM Dielectric -0.02409118 Eh
Nuclear Repulsion 2974.35829439 Eh
Dispersion correction -0.034257528 Eh

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