GENERAL INFO

Title: Silafluofen_CONF210_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415574
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 1.882483
Si1 C9 1.883231
Si1 C8 1.882258
Si1 C5 1.895559
F2 C21 1.339316
O3 C16 1.344452
O3 C22 1.421816
O4 C24 1.366094
O4 C19 1.366942
C5 H31 1.095516
C5 H30 1.095307
C5 C6 1.534280
C6 H32 1.095749
C6 H33 1.094083
C6 C10 1.530338
C7 C11 1.393184
C7 C12 1.401158
C8 H34 1.091949
C8 H36 1.092294
C8 H35 1.092531
C9 H38 1.092236
C9 H37 1.091961
C9 H39 1.092555
C10 H40 1.092022
C10 H41 1.093213
C10 C13 1.501310
C11 H42 1.084267
C11 C14 1.391909
C12 H43 1.084741
C12 C15 1.381532
C13 C18 1.392264
C13 C17 1.392561
C14 H44 1.081872
C14 C16 1.392000
C15 H45 1.083623
C15 C16 1.397724
C17 H46 1.084736
C17 C19 1.383915
C18 C20 1.388119
C18 H47 1.083174
C19 C21 1.386170
C20 H48 1.082622
C20 C21 1.378872
C22 C23 1.508519
C22 H50 1.095596
C22 H49 1.095220
C23 H51 1.090907
C23 H52 1.090153
C23 H53 1.090132
C24 C25 1.391379
C24 C26 1.388951
C25 C27 1.384912
C25 H54 1.083036
C26 C28 1.389882
C26 H55 1.082015
C27 H56 1.082539
C27 C29 1.389710
C28 C29 1.386103
C28 H57 1.082532
C29 H58 1.081838

Solvation input

CPCM Dielectric -0.02113609Eh

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 -1510.06987851 Eh
Nuclear Repulsion 2939.18953065 Eh
Electronic Energy -4449.25940916 Eh
One Electron Energy -7908.48651688 Eh
Two Electron Energy 3459.22710772 Eh
Potential Energy -3013.98085855 Eh
Kinetic Energy 1503.91098004 Eh
Virial Ratio 2.00409525
Dispersion correction -0.033379916 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.07309 17.61524 -0.45785
y 23.68965 -23.30692 0.38273
z 7.91501 -7.53315 0.38186
μ [Debye] 1.80079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06987851 Eh
Final Single Point Energy -1510.10325843
CPCM Dielectric -0.02113609 Eh
Nuclear Repulsion 2939.18953065 Eh
Dispersion correction -0.033379916 Eh

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