GENERAL INFO

Title: Silafluofen_CONF222_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444716
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 C9 1.881404
Si1 C5 1.886591
Si1 C7 1.883188
Si1 C8 1.882514
F2 C21 1.342108
O3 C22 1.421775
O3 C16 1.346113
O4 C24 1.369295
O4 C19 1.361967
C5 H30 1.095686
C5 H31 1.093972
C5 C6 1.534846
C6 H33 1.092426
C6 H32 1.095871
C6 C10 1.533091
C7 C12 1.395232
C7 C11 1.398806
C8 H35 1.092184
C8 H36 1.092018
C8 H34 1.092651
C9 H38 1.092040
C9 H37 1.092021
C9 H39 1.092618
C10 H41 1.093058
C10 C13 1.503871
C10 H40 1.092752
C11 H42 1.084275
C11 C14 1.383839
C12 C15 1.389143
C12 H43 1.085077
C13 C18 1.394436
C13 C17 1.391004
C14 H44 1.083615
C14 C16 1.395393
C15 C16 1.393399
C15 H45 1.081701
C17 H46 1.083789
C17 C19 1.389636
C18 C20 1.385393
C18 H47 1.083030
C19 C21 1.385685
C20 C21 1.378876
C20 H48 1.082641
C22 C23 1.508380
C22 H50 1.095288
C22 H49 1.094395
C23 H52 1.090568
C23 H51 1.090182
C23 H53 1.090583
C24 C25 1.387735
C24 C26 1.389409
C25 H54 1.082912
C25 C27 1.387463
C26 H55 1.082817
C26 C28 1.387410
C27 H56 1.082447
C27 C29 1.387975
C28 C29 1.388419
C28 H57 1.082402
C29 H58 1.081987

Solvation input

CPCM Dielectric -0.02319525Eh

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 -1510.06970333 Eh
Nuclear Repulsion 2947.17965970 Eh
Electronic Energy -4457.24936303 Eh
One Electron Energy -7925.20880233 Eh
Two Electron Energy 3467.95943929 Eh
Potential Energy -3013.97986491 Eh
Kinetic Energy 1503.91016158 Eh
Virial Ratio 2.00409568
Dispersion correction -0.032634030 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.07720 21.64884 -0.42836
y 1.27238 -1.61595 -0.34357
z 3.79164 -4.72854 -0.93690
μ [Debye] 2.76029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06970333 Eh
Final Single Point Energy -1510.10233736
CPCM Dielectric -0.02319525 Eh
Nuclear Repulsion 2947.1796597 Eh
Dispersion correction -0.032634030 Eh

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