GENERAL INFO

Title: Silafluofen_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415606
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 C5 1.898102
Si1 C9 1.884010
Si1 C8 1.882909
Si1 C7 1.882218
F2 C21 1.340226
O3 C22 1.422941
O3 C16 1.348322
O4 C19 1.365795
O4 C24 1.368105
C5 C6 1.530091
C5 H31 1.095883
C5 H30 1.096682
C6 H33 1.093951
C6 H32 1.095050
C6 C10 1.533892
C7 C12 1.399004
C7 C11 1.394937
C8 H34 1.092099
C8 H35 1.092591
C8 H36 1.092016
C9 H38 1.092013
C9 H39 1.092632
C9 H37 1.092503
C10 H40 1.092048
C10 H41 1.092667
C10 C13 1.502953
C11 H42 1.085040
C11 C14 1.389229
C12 H43 1.084385
C12 C15 1.383355
C13 C17 1.390450
C13 C18 1.394024
C14 H44 1.081459
C14 C16 1.392771
C15 H45 1.083613
C15 C16 1.395315
C17 H46 1.083999
C17 C19 1.387118
C18 H47 1.083270
C18 C20 1.386525
C19 C21 1.384687
C20 H48 1.082571
C20 C21 1.380224
C22 C23 1.513947
C22 H50 1.094020
C22 H49 1.090126
C23 H52 1.090581
C23 H53 1.090868
C23 H51 1.090730
C24 C26 1.389296
C24 C25 1.389669
C25 C27 1.388712
C25 H54 1.082505
C26 H55 1.083093
C26 C28 1.386318
C27 H56 1.082587
C27 C29 1.387525
C28 H57 1.082566
C28 C29 1.388927
C29 H58 1.081969

Solvation input

CPCM Dielectric -0.02182739Eh

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 -1510.06642830 Eh
Nuclear Repulsion 3045.57643367 Eh
Electronic Energy -4555.64286197 Eh
One Electron Energy -8121.05235703 Eh
Two Electron Energy 3565.40949505 Eh
Potential Energy -3013.97530488 Eh
Kinetic Energy 1503.90887658 Eh
Virial Ratio 2.00409436
Dispersion correction -0.037317689 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.83514 16.20809 -0.62705
y 19.41687 -19.07589 0.34098
z -1.44861 1.07672 -0.37189
μ [Debye] 2.04573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0664283 Eh
Final Single Point Energy -1510.10374599
CPCM Dielectric -0.02182739 Eh
Nuclear Repulsion 3045.57643367 Eh
Dispersion correction -0.037317689 Eh

Report data Creative Commons License
This HTML file Creative Commons License