GENERAL INFO

Title: Silafluofen_CONF626_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408627
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 C9 1.883080
Si1 C7 1.885033
Si1 C8 1.882226
Si1 C5 1.890629
F2 C21 1.340670
O3 C22 1.421401
O3 C16 1.345442
O4 C19 1.360132
O4 C24 1.370087
C5 C6 1.527992
C5 H30 1.095572
C5 H31 1.096614
C6 H33 1.094205
C6 H32 1.094093
C6 C10 1.529973
C7 C11 1.399069
C7 C12 1.394863
C8 H35 1.092650
C8 H34 1.092200
C8 H36 1.091808
C9 H38 1.092250
C9 H39 1.092226
C9 H37 1.092566
C10 C13 1.503428
C10 H41 1.094302
C10 H40 1.092711
C11 C14 1.383602
C11 H42 1.084377
C12 H43 1.084817
C12 C15 1.389304
C13 C17 1.394822
C13 C18 1.389516
C14 H44 1.083630
C14 C16 1.395919
C15 H45 1.081733
C15 C16 1.393054
C17 H46 1.084198
C17 C19 1.384943
C18 H47 1.082746
C18 C20 1.389330
C19 C21 1.390427
C20 H48 1.082599
C20 C21 1.375861
C22 C23 1.508411
C22 H50 1.095274
C22 H49 1.095426
C23 H53 1.090613
C23 H51 1.090655
C23 H52 1.090259
C24 C25 1.389496
C24 C26 1.387392
C25 H54 1.082850
C25 C27 1.387491
C26 C28 1.387966
C26 H55 1.082733
C27 H56 1.082432
C27 C29 1.388704
C28 H57 1.082745
C28 C29 1.387924
C29 H58 1.082163

Solvation input

CPCM Dielectric -0.02403734Eh

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 -1510.07101094 Eh
Nuclear Repulsion 2843.01823789 Eh
Electronic Energy -4353.08924883 Eh
One Electron Energy -7715.92830811 Eh
Two Electron Energy 3362.83905928 Eh
Potential Energy -3013.97956489 Eh
Kinetic Energy 1503.90855395 Eh
Virial Ratio 2.00409763
Dispersion correction -0.028851037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.63368 16.20375 -0.42993
y 30.07240 -29.11968 0.95272
z -0.79990 -0.45452 -1.25442
μ [Debye] 4.15028

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07101094 Eh
Final Single Point Energy -1510.09986198
CPCM Dielectric -0.02403734 Eh
Nuclear Repulsion 2843.01823789 Eh
Dispersion correction -0.028851037 Eh

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