GENERAL INFO

Title: Silafluofen_CONF556_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463717
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.893311
Si1 C8 1.883294
Si1 C7 1.884784
Si1 C9 1.881453
F2 C21 1.341805
O3 C16 1.345860
O3 C22 1.421095
O4 C24 1.372553
O4 C19 1.359751
C5 C6 1.528663
C5 H31 1.095305
C5 H30 1.096829
C6 C10 1.531854
C6 H33 1.093981
C6 H32 1.092864
C7 C12 1.392180
C7 C11 1.401894
C8 H35 1.092437
C8 H36 1.092150
C8 H34 1.092687
C9 H38 1.091863
C9 H37 1.092125
C9 H39 1.092609
C10 H40 1.094537
C10 H41 1.092514
C10 C13 1.504859
C11 H42 1.085303
C11 C14 1.381508
C12 C15 1.391969
C12 H43 1.084286
C13 C17 1.395710
C13 C18 1.388950
C14 C16 1.397762
C14 H44 1.083646
C15 C16 1.391559
C15 H45 1.081885
C17 H46 1.084220
C17 C19 1.384334
C18 C20 1.390807
C18 H47 1.082794
C19 C21 1.391180
C20 H48 1.082658
C20 C21 1.375629
C22 C23 1.508477
C22 H50 1.095238
C22 H49 1.095294
C23 H51 1.090527
C23 H53 1.090161
C23 H52 1.090813
C24 C26 1.386826
C24 C25 1.389844
C25 C27 1.386872
C25 H54 1.083739
C26 H55 1.083384
C26 C28 1.389052
C27 C29 1.389671
C27 H56 1.083042
C28 C29 1.387567
C28 H57 1.082678
C29 H58 1.082265

Solvation input

CPCM Dielectric -0.02368996Eh

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 -1510.06988239 Eh
Nuclear Repulsion 2887.76996789 Eh
Electronic Energy -4397.83985028 Eh
One Electron Energy -7806.04211239 Eh
Two Electron Energy 3408.20226211 Eh
Potential Energy -3013.95862986 Eh
Kinetic Energy 1503.88874747 Eh
Virial Ratio 2.00411010
Dispersion correction -0.030635608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.27867 17.51566 -0.76301
y 28.51147 -27.45639 1.05508
z 7.25166 -6.94809 0.30357
μ [Debye] 3.39836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06988239 Eh
Final Single Point Energy -1510.100518
CPCM Dielectric -0.02368996 Eh
Nuclear Repulsion 2887.76996789 Eh
Dispersion correction -0.030635608 Eh

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