GENERAL INFO

Title: Silafluofen_CONF683_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408614
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 1.883144
Si1 C9 1.881320
Si1 C7 1.884048
Si1 C5 1.893099
F2 C21 1.339927
O3 C16 1.345957
O3 C22 1.421228
O4 C19 1.363794
O4 C24 1.368791
C5 C6 1.526154
C5 H30 1.095557
C5 H31 1.096366
C6 H33 1.094491
C6 H32 1.094153
C6 C10 1.530553
C7 C12 1.393744
C7 C11 1.401654
C8 H35 1.092559
C8 H34 1.092184
C8 H36 1.092103
C9 H37 1.091975
C9 H38 1.092612
C9 H39 1.091898
C10 H41 1.094241
C10 H40 1.092731
C10 C13 1.503705
C11 H42 1.084718
C11 C14 1.382234
C12 H43 1.084454
C12 C15 1.391010
C13 C18 1.391250
C13 C17 1.393028
C14 C16 1.396414
C14 H44 1.083716
C15 H45 1.081830
C15 C16 1.392403
C17 C19 1.384513
C17 H46 1.084571
C18 C20 1.388862
C18 H47 1.082899
C19 C21 1.387263
C20 H48 1.082619
C20 C21 1.377883
C22 C23 1.508420
C22 H49 1.095272
C22 H50 1.095375
C23 H53 1.090153
C23 H52 1.090535
C23 H51 1.090538
C24 C25 1.388828
C24 C26 1.390065
C25 C27 1.386806
C25 H54 1.082917
C26 C28 1.388196
C26 H55 1.082518
C27 C29 1.388449
C27 H56 1.082449
C28 C29 1.388052
C28 H57 1.082599
C29 H58 1.081988

Solvation input

CPCM Dielectric -0.02398917Eh

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 -1510.07133413 Eh
Nuclear Repulsion 2833.44411663 Eh
Electronic Energy -4343.51545076 Eh
One Electron Energy -7697.07710696 Eh
Two Electron Energy 3353.56165620 Eh
Potential Energy -3013.97841065 Eh
Kinetic Energy 1503.90707652 Eh
Virial Ratio 2.00409883
Dispersion correction -0.028851136 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.12171 16.01473 -1.10699
y 35.22187 -33.61661 1.60526
z 4.67636 -4.89222 -0.21587
μ [Debye] 4.98663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07133413 Eh
Final Single Point Energy -1510.10018526
CPCM Dielectric -0.02398917 Eh
Nuclear Repulsion 2833.44411663 Eh
Dispersion correction -0.028851136 Eh

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