GENERAL INFO

Title: Silafluofen_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404587
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 1.896847
Si1 C8 1.881564
Si1 C7 1.885061
Si1 C9 1.883365
F2 C21 1.339558
O3 C16 1.345449
O3 C22 1.421678
O4 C24 1.366071
O4 C19 1.364025
C5 C6 1.533972
C5 H31 1.094594
C5 H30 1.095713
C6 H33 1.092674
C6 C10 1.535205
C6 H32 1.094229
C7 C11 1.393060
C7 C12 1.402224
C8 H35 1.091916
C8 H36 1.092649
C8 H34 1.092174
C9 H39 1.091931
C9 H38 1.092347
C9 H37 1.092492
C10 H41 1.092853
C10 C13 1.503611
C10 H40 1.092859
C11 H42 1.084256
C11 C14 1.391559
C12 H43 1.084555
C12 C15 1.381625
C13 C17 1.390691
C13 C18 1.395116
C14 C16 1.391141
C14 H44 1.082070
C15 C16 1.397191
C15 H45 1.083620
C17 H46 1.084052
C17 C19 1.389139
C18 H47 1.083339
C18 C20 1.384997
C19 C21 1.384567
C20 H48 1.082650
C20 C21 1.380115
C22 H49 1.095537
C22 H50 1.095274
C22 C23 1.508554
C23 H53 1.090600
C23 H52 1.090515
C23 H51 1.090150
C24 C25 1.388930
C24 C26 1.390892
C25 H54 1.082822
C25 C27 1.389775
C26 H55 1.083031
C26 C28 1.385108
C27 H56 1.082220
C27 C29 1.386278
C28 H57 1.082500
C28 C29 1.389391
C29 H58 1.082002

Solvation input

CPCM Dielectric -0.02327093Eh

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 -1510.06715109 Eh
Nuclear Repulsion 3034.84877317 Eh
Electronic Energy -4544.91592426 Eh
One Electron Energy -8100.24758244 Eh
Two Electron Energy 3555.33165818 Eh
Potential Energy -3013.97138398 Eh
Kinetic Energy 1503.90423289 Eh
Virial Ratio 2.00409795
Dispersion correction -0.035687499 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.73964 16.82432 -0.91532
y 15.22721 -14.80255 0.42466
z 12.36065 -11.44729 0.91336
μ [Debye] 3.45945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06715109 Eh
Final Single Point Energy -1510.10283859
CPCM Dielectric -0.02327093 Eh
Nuclear Repulsion 3034.84877317 Eh
Dispersion correction -0.035687499 Eh

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