GENERAL INFO

Title: Silafluofen_CONF274_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408730
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 C5 1.894262
Si1 C7 1.885674
Si1 C9 1.882105
Si1 C8 1.885116
F2 C21 1.339223
O3 C16 1.345466
O3 C22 1.421948
O4 C24 1.367782
O4 C19 1.366057
C5 H31 1.095344
C5 H30 1.096264
C5 C6 1.529659
C6 C10 1.528282
C6 H32 1.092957
C6 H33 1.093164
C7 C11 1.395334
C7 C12 1.400030
C8 H36 1.092173
C8 H34 1.092486
C8 H35 1.092470
C9 H39 1.091935
C9 H38 1.092601
C9 H37 1.092126
C10 H40 1.095173
C10 H41 1.093254
C10 C13 1.507598
C11 H42 1.084025
C11 C14 1.389329
C12 H43 1.084166
C12 C15 1.383479
C13 C17 1.392484
C13 C18 1.393261
C14 H44 1.081695
C14 C16 1.392423
C15 H45 1.083626
C15 C16 1.395569
C17 H46 1.083922
C17 C19 1.385190
C18 C20 1.387160
C18 H47 1.083199
C19 C21 1.385297
C20 H48 1.082605
C20 C21 1.378804
C22 H50 1.095633
C22 H49 1.094559
C22 C23 1.508141
C23 H52 1.090651
C23 H53 1.090175
C23 H51 1.090677
C24 C25 1.390556
C24 C26 1.389386
C25 C27 1.385827
C25 H54 1.083056
C26 C28 1.389802
C26 H55 1.082162
C27 H56 1.082648
C27 C29 1.388952
C28 C29 1.386076
C28 H57 1.082542
C29 H58 1.081869

Solvation input

CPCM Dielectric -0.02549149Eh

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 -1510.06910277 Eh
Nuclear Repulsion 2993.00048387 Eh
Electronic Energy -4503.06958665 Eh
One Electron Energy -8016.48295140 Eh
Two Electron Energy 3513.41336475 Eh
Potential Energy -3013.97890310 Eh
Kinetic Energy 1503.90980033 Eh
Virial Ratio 2.00409553
Dispersion correction -0.035750835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.26743 15.21549 -1.05195
y 24.21839 -24.11661 0.10177
z 7.32860 -6.74609 0.58251
μ [Debye] 3.06735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06910277 Eh
Final Single Point Energy -1510.10485361
CPCM Dielectric -0.02549149 Eh
Nuclear Repulsion 2993.00048387 Eh
Dispersion correction -0.035750835 Eh

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