GENERAL INFO

Title: Silafluofen_CONF546_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408649
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 C8 1.881718
Si1 C7 1.883886
Si1 C9 1.880741
Si1 C5 1.896508
F2 C21 1.339812
O3 C22 1.423645
O3 C16 1.346221
O4 C19 1.366299
O4 C24 1.366535
C5 C6 1.527135
C5 H30 1.095180
C5 H31 1.096634
C6 H33 1.092861
C6 H32 1.094281
C6 C10 1.532512
C7 C12 1.399212
C7 C11 1.395212
C8 H36 1.092611
C8 H35 1.092088
C8 H34 1.091901
C9 H38 1.092452
C9 H37 1.092022
C9 H39 1.091975
C10 C13 1.503108
C10 H41 1.093801
C10 H40 1.092357
C11 H42 1.084566
C11 C14 1.389263
C12 C15 1.383557
C12 H43 1.084720
C13 C17 1.395383
C13 C18 1.389711
C14 H44 1.081785
C14 C16 1.393293
C15 H45 1.083627
C15 C16 1.396370
C17 C19 1.380933
C17 H46 1.084508
C18 H47 1.082992
C18 C20 1.390572
C19 C21 1.388823
C20 H48 1.082599
C20 C21 1.376729
C22 H49 1.090585
C22 H50 1.094083
C22 C23 1.513407
C23 H53 1.090818
C23 H51 1.090201
C23 H52 1.090786
C24 C25 1.390819
C24 C26 1.389163
C25 C27 1.385168
C25 H54 1.083046
C26 C28 1.390144
C26 H55 1.082648
C27 C29 1.389817
C27 H56 1.082490
C28 C29 1.386588
C28 H57 1.082583
C29 H58 1.081949

Solvation input

CPCM Dielectric -0.02228136Eh

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 -1510.06796368 Eh
Nuclear Repulsion 2918.31387192 Eh
Electronic Energy -4428.38183560 Eh
One Electron Energy -7866.57673418 Eh
Two Electron Energy 3438.19489858 Eh
Potential Energy -3013.97971988 Eh
Kinetic Energy 1503.91175619 Eh
Virial Ratio 2.00409346
Dispersion correction -0.032271599 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.97766 18.44071 -0.53694
y 22.32894 -22.45897 -0.13003
z 12.59335 -11.74642 0.84694
μ [Debye] 2.57026

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06796368 Eh
Final Single Point Energy -1510.10023528
CPCM Dielectric -0.02228136 Eh
Nuclear Repulsion 2918.31387192 Eh
Dispersion correction -0.032271599 Eh

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