GENERAL INFO

Title: Silafluofen_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415511
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 1.880339
Si1 C9 1.884626
Si1 C8 1.882359
Si1 C5 1.897670
F2 C21 1.341038
O3 C16 1.346786
O3 C22 1.422239
O4 C24 1.368605
O4 C19 1.364545
C5 H30 1.095889
C5 C6 1.529137
C5 H31 1.096016
C6 C10 1.528737
C6 H33 1.093642
C6 H32 1.094570
C7 C11 1.392641
C7 C12 1.399950
C8 H36 1.091925
C8 H34 1.092186
C8 H35 1.092495
C9 H38 1.092403
C9 H37 1.092071
C9 H39 1.092574
C10 H40 1.092705
C10 H41 1.094587
C10 C13 1.506933
C11 H42 1.084305
C11 C14 1.391220
C12 H43 1.085230
C12 C15 1.381696
C13 C17 1.392309
C13 C18 1.393526
C14 H44 1.081684
C14 C16 1.392847
C15 C16 1.397088
C15 H45 1.082941
C17 H46 1.084022
C17 C19 1.385967
C18 H47 1.082971
C18 C20 1.387265
C19 C21 1.387211
C20 H48 1.082704
C20 C21 1.378156
C22 C23 1.514192
C22 H49 1.094246
C22 H50 1.090344
C23 H52 1.091005
C23 H51 1.089991
C23 H53 1.090140
C24 C26 1.388974
C24 C25 1.388469
C25 C27 1.388586
C25 H54 1.082745
C26 H55 1.082894
C26 C28 1.386091
C27 C29 1.387278
C27 H56 1.082517
C28 C29 1.388743
C28 H57 1.082441
C29 H58 1.081942

Solvation input

CPCM Dielectric -0.02431179Eh

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 -1510.06725416 Eh
Nuclear Repulsion 3040.51624746 Eh
Electronic Energy -4550.58350162 Eh
One Electron Energy -8112.15660039 Eh
Two Electron Energy 3561.57309877 Eh
Potential Energy -3013.98037595 Eh
Kinetic Energy 1503.91312179 Eh
Virial Ratio 2.00409208
Dispersion correction -0.036488948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.11042 21.18498 -0.92544
y 14.64708 -14.55022 0.09686
z 11.28740 -10.54794 0.73946
μ [Debye] 3.02104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06725416 Eh
Final Single Point Energy -1510.10374311
CPCM Dielectric -0.02431179 Eh
Nuclear Repulsion 3040.51624746 Eh
Dispersion correction -0.036488948 Eh

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