GENERAL INFO

Title: Silafluofen_CONF284_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404586
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 1.881844
Si1 C7 1.884785
Si1 C9 1.884321
Si1 C5 1.892820
F2 C21 1.339607
O3 C16 1.347497
O3 C22 1.423269
O4 C24 1.368553
O4 C19 1.364048
C5 H30 1.095644
C5 H31 1.097263
C5 C6 1.526498
C6 H33 1.093923
C6 C10 1.531387
C6 H32 1.093512
C7 C11 1.396080
C7 C12 1.399088
C8 H36 1.092130
C8 H34 1.091923
C8 H35 1.092580
C9 H38 1.092123
C9 H37 1.092274
C9 H39 1.092657
C10 H41 1.094551
C10 H40 1.092878
C10 C13 1.504633
C11 H42 1.084520
C11 C14 1.389037
C12 H43 1.084155
C12 C15 1.384020
C13 C18 1.391738
C13 C17 1.392651
C14 C16 1.393892
C14 H44 1.081719
C15 H45 1.083749
C15 C16 1.395565
C17 H46 1.084502
C17 C19 1.384760
C18 C20 1.388626
C18 H47 1.082916
C19 C21 1.386732
C20 H48 1.082626
C20 C21 1.377584
C22 H50 1.093976
C22 C23 1.513783
C22 H49 1.090376
C23 H52 1.090456
C23 H53 1.090172
C23 H51 1.091125
C24 C25 1.388508
C24 C26 1.389466
C25 C27 1.386985
C25 H54 1.082957
C26 C28 1.387753
C26 H55 1.082658
C27 H56 1.082460
C27 C29 1.388642
C28 C29 1.387581
C28 H57 1.081777
C29 H58 1.082052

Solvation input

CPCM Dielectric -0.02447638Eh

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 -1510.06823134 Eh
Nuclear Repulsion 2943.34803680 Eh
Electronic Energy -4453.41626813 Eh
One Electron Energy -7916.98093048 Eh
Two Electron Energy 3463.56466234 Eh
Potential Energy -3013.97905696 Eh
Kinetic Energy 1503.91082562 Eh
Virial Ratio 2.00409426
Dispersion correction -0.033602793 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.04202 15.16596 -0.87606
y 27.62492 -26.61131 1.01361
z -5.04301 4.02505 -1.01797
μ [Debye] 4.27683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06823134 Eh
Final Single Point Energy -1510.10183413
CPCM Dielectric -0.02447638 Eh
Nuclear Repulsion 2943.3480368 Eh
Dispersion correction -0.033602793 Eh

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