GENERAL INFO

Title: Silafluofen_CONF159_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408775
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 1.883193
Si1 C9 1.882656
Si1 C7 1.882563
Si1 C5 1.894546
F2 C21 1.340984
O3 C16 1.345077
O3 C22 1.420954
O4 C24 1.370587
O4 C19 1.361878
C5 C6 1.532800
C5 H30 1.095926
C5 H31 1.095596
C6 H33 1.095580
C6 H32 1.094233
C6 C10 1.530021
C7 C12 1.394450
C7 C11 1.400350
C8 H34 1.092248
C8 H35 1.092002
C8 H36 1.092562
C9 H38 1.092190
C9 H39 1.092530
C9 H37 1.092033
C10 H41 1.091960
C10 H40 1.093345
C10 C13 1.501511
C11 H42 1.084274
C11 C14 1.383374
C12 H43 1.084648
C12 C15 1.390017
C13 C17 1.391578
C13 C18 1.391977
C14 C16 1.396679
C14 H44 1.084118
C15 C16 1.393070
C15 H45 1.081877
C17 H46 1.084568
C17 C19 1.386760
C18 C20 1.387484
C18 H47 1.083039
C19 C21 1.387609
C20 H48 1.082671
C20 C21 1.378237
C22 H49 1.095330
C22 C23 1.508560
C22 H50 1.095190
C23 H52 1.090231
C23 H51 1.090682
C23 H53 1.090528
C24 C25 1.386772
C24 C26 1.389842
C25 C27 1.388403
C25 H54 1.082883
C26 H55 1.082887
C26 C28 1.386654
C27 C29 1.387484
C27 H56 1.082416
C28 C29 1.388800
C28 H57 1.082516
C29 H58 1.082132

Solvation input

CPCM Dielectric -0.02361761Eh

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 -1510.06968393 Eh
Nuclear Repulsion 2927.63386051 Eh
Electronic Energy -4437.70354443 Eh
One Electron Energy -7885.72974071 Eh
Two Electron Energy 3448.02619627 Eh
Potential Energy -3013.97885580 Eh
Kinetic Energy 1503.90917188 Eh
Virial Ratio 2.00409633
Dispersion correction -0.032860965 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.80615 17.13446 -0.67169
y 31.54156 -29.85861 1.68296
z -2.15733 1.05829 -1.09905
μ [Debye] 5.38682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06968393 Eh
Final Single Point Energy -1510.10254489
CPCM Dielectric -0.02361761 Eh
Nuclear Repulsion 2927.63386051 Eh
Dispersion correction -0.032860965 Eh

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