GENERAL INFO

Title: Silafluofen_CONF288_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404585
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 1.885411
Si1 C8 1.881848
Si1 C7 1.881420
Si1 C5 1.894019
F2 C21 1.341498
O3 C16 1.347455
O3 C22 1.422120
O4 C19 1.362739
O4 C24 1.368678
C5 H31 1.095869
C5 C6 1.531046
C5 H30 1.095998
C6 C10 1.527223
C6 H32 1.094752
C6 H33 1.093508
C7 C12 1.400788
C7 C11 1.392235
C8 H34 1.092523
C8 H36 1.092157
C8 H35 1.091882
C9 H38 1.092106
C9 H39 1.092634
C9 H37 1.092511
C10 H40 1.093752
C10 H41 1.095249
C10 C13 1.507273
C11 H42 1.084353
C11 C14 1.391534
C12 H43 1.085581
C12 C15 1.381524
C13 C17 1.391029
C13 C18 1.393589
C14 H44 1.081812
C14 C16 1.392032
C15 C16 1.397675
C15 H45 1.083622
C17 C19 1.388602
C17 H46 1.083247
C18 H47 1.082792
C18 C20 1.385859
C19 C21 1.386008
C20 H48 1.082628
C20 C21 1.378494
C22 C23 1.513819
C22 H49 1.090363
C22 H50 1.094374
C23 H52 1.090958
C23 H53 1.090666
C23 H51 1.090311
C24 C25 1.389806
C24 C26 1.387739
C25 H54 1.083257
C25 C27 1.387628
C26 C28 1.387394
C26 H55 1.082860
C27 H56 1.082495
C27 C29 1.388483
C28 H57 1.082451
C28 C29 1.388031
C29 H58 1.081999

Solvation input

CPCM Dielectric -0.02525084Eh

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 -1510.06591987 Eh
Nuclear Repulsion 2986.79218569 Eh
Electronic Energy -4496.85810556 Eh
One Electron Energy -8004.08952133 Eh
Two Electron Energy 3507.23141578 Eh
Potential Energy -3013.96051134 Eh
Kinetic Energy 1503.89459147 Eh
Virial Ratio 2.00410356
Dispersion correction -0.034871723 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.97573 26.19202 -1.78371
y 17.00195 -16.72196 0.28000
z 5.25065 -4.81286 0.43779
μ [Debye] 4.72233

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06591987 Eh
Final Single Point Energy -1510.10079159
CPCM Dielectric -0.02525084 Eh
Nuclear Repulsion 2986.79218569 Eh
Dispersion correction -0.034871723 Eh

Report data Creative Commons License
This HTML file Creative Commons License