GENERAL INFO

Title: Silafluofen_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463590
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 C7 1.878720
Si1 C9 1.887468
Si1 C5 1.899998
Si1 C8 1.882493
F2 C21 1.342028
O3 C16 1.346859
O3 C22 1.421894
O4 C24 1.368724
O4 C19 1.360320
C5 H31 1.096180
C5 H30 1.097019
C5 C6 1.530101
C6 C10 1.534096
C6 H33 1.093447
C6 H32 1.093043
C7 C11 1.392298
C7 C12 1.400846
C8 H34 1.092327
C8 H35 1.092808
C8 H36 1.090237
C9 H38 1.092264
C9 H37 1.093014
C9 H39 1.092585
C10 C13 1.507428
C10 H41 1.094307
C10 H40 1.093269
C11 H42 1.084023
C11 C14 1.390832
C12 H43 1.085141
C12 C15 1.382032
C13 C18 1.389997
C13 C17 1.395149
C14 C16 1.391151
C14 H44 1.081728
C15 H45 1.083679
C15 C16 1.397041
C17 H46 1.083683
C17 C19 1.384432
C18 H47 1.082710
C18 C20 1.390161
C19 C21 1.388684
C20 H48 1.082637
C20 C21 1.375041
C22 C23 1.508330
C22 H50 1.095269
C22 H49 1.094882
C23 H52 1.090721
C23 H53 1.090600
C23 H51 1.090214
C24 C25 1.389602
C24 C26 1.386832
C25 C27 1.387049
C25 H54 1.083007
C26 C28 1.387649
C26 H55 1.082628
C27 C29 1.388692
C27 H56 1.082509
C28 H57 1.082375
C28 C29 1.387639
C29 H58 1.082002

Solvation input

CPCM Dielectric -0.02186636Eh

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 -1510.06547345 Eh
Nuclear Repulsion 3069.13808561 Eh
Electronic Energy -4579.20355906 Eh
One Electron Energy -8169.46797254 Eh
Two Electron Energy 3590.26441349 Eh
Potential Energy -3013.97210920 Eh
Kinetic Energy 1503.90663575 Eh
Virial Ratio 2.00409523
Dispersion correction -0.036957934 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.55972 16.98918 -0.57054
y 10.95935 -11.42181 -0.46246
z -2.83441 2.19042 -0.64399
μ [Debye] 2.48279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06547345 Eh
Final Single Point Energy -1510.10243138
CPCM Dielectric -0.02186636 Eh
Nuclear Repulsion 3069.13808561 Eh
Dispersion correction -0.036957934 Eh

Report data Creative Commons License
This HTML file Creative Commons License