GENERAL INFO

Title: Silafluofen_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444555
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 1.881390
Si1 C9 1.883141
Si1 C7 1.882910
Si1 C5 1.889616
F2 C21 1.341765
O3 C16 1.345694
O3 C22 1.421705
O4 C19 1.363422
O4 C24 1.368079
C5 H30 1.094370
C5 H31 1.096205
C5 C6 1.535159
C6 C10 1.534698
C6 H33 1.095326
C6 H32 1.092435
C7 C11 1.394230
C7 C12 1.400100
C8 H35 1.092010
C8 H36 1.092541
C8 H34 1.092211
C9 H39 1.092520
C9 H37 1.091895
C9 H38 1.092675
C10 H40 1.093113
C10 C13 1.503733
C10 H41 1.092777
C11 C14 1.389929
C11 H42 1.084672
C12 H43 1.084434
C12 C15 1.383054
C13 C18 1.394820
C13 C17 1.389833
C14 C16 1.392725
C14 H44 1.081789
C15 C16 1.396001
C15 H45 1.083679
C17 H46 1.084006
C17 C19 1.389332
C18 H47 1.083097
C18 C20 1.385447
C19 C21 1.384628
C20 C21 1.380164
C20 H48 1.082658
C22 H50 1.095022
C22 H49 1.095293
C22 C23 1.508437
C23 H53 1.090108
C23 H51 1.090583
C23 H52 1.090649
C24 C25 1.388589
C24 C26 1.389849
C25 H54 1.082936
C25 C27 1.386993
C26 H55 1.082312
C26 C28 1.387941
C27 H56 1.082454
C27 C29 1.388575
C28 H57 1.082899
C28 C29 1.388001
C29 H58 1.081969

Solvation input

CPCM Dielectric -0.02358158Eh

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 -1510.06879402 Eh
Nuclear Repulsion 3009.02575958 Eh
Electronic Energy -4519.09455360 Eh
One Electron Energy -8048.29744657 Eh
Two Electron Energy 3529.20289297 Eh
Potential Energy -3013.96989784 Eh
Kinetic Energy 1503.90110382 Eh
Virial Ratio 2.00410113
Dispersion correction -0.035331454 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.04812 18.37121 -0.67691
y 13.51707 -13.27241 0.24466
z 0.06741 -0.61457 -0.54716
μ [Debye] 2.29812

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06879402 Eh
Final Single Point Energy -1510.10412547
CPCM Dielectric -0.02358158 Eh
Nuclear Repulsion 3009.02575958 Eh
Dispersion correction -0.035331454 Eh

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