GENERAL INFO

Title: Silafluofen_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444760
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 C7 1.886656
Si1 C9 1.881515
Si1 C8 1.884211
Si1 C5 1.894423
F2 C21 1.341101
O3 C16 1.346950
O3 C22 1.422713
O4 C19 1.364823
O4 C24 1.370504
C5 H30 1.094761
C5 H31 1.095370
C5 C6 1.532497
C6 H33 1.094205
C6 H32 1.092820
C6 C10 1.535093
C7 C11 1.396189
C7 C12 1.398803
C8 H36 1.092177
C8 H34 1.092295
C8 H35 1.092678
C9 H39 1.091970
C9 H38 1.092632
C9 H37 1.092095
C10 C13 1.503170
C10 H41 1.092870
C10 H40 1.092916
C11 H42 1.084226
C11 C14 1.389421
C12 C15 1.383945
C12 H43 1.084201
C13 C18 1.393384
C13 C17 1.392513
C14 C16 1.393602
C14 H44 1.081923
C15 C16 1.396200
C15 H45 1.083698
C17 H46 1.083781
C17 C19 1.385756
C18 H47 1.083258
C18 C20 1.387112
C19 C21 1.387110
C20 C21 1.378036
C20 H48 1.082694
C22 H50 1.090468
C22 C23 1.512517
C22 H49 1.094099
C23 H52 1.090551
C23 H53 1.091105
C23 H51 1.089560
C24 C26 1.388904
C24 C25 1.388864
C25 H54 1.083537
C25 C27 1.389374
C26 H55 1.082933
C26 C28 1.386066
C27 C29 1.387329
C27 H56 1.082554
C28 H57 1.082461
C28 C29 1.389132
C29 H58 1.081988

Solvation input

CPCM Dielectric -0.02248876Eh

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 -1510.06636266 Eh
Nuclear Repulsion 3025.97493940 Eh
Electronic Energy -4536.04130206 Eh
One Electron Energy -8082.28961471 Eh
Two Electron Energy 3546.24831265 Eh
Potential Energy -3013.96507695 Eh
Kinetic Energy 1503.89871429 Eh
Virial Ratio 2.00410111
Dispersion correction -0.036199248 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.38614 19.54108 -0.84506
y 12.33862 -12.67126 -0.33264
z 3.78387 -3.06382 0.72005
μ [Debye] 2.94591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06636266 Eh
Final Single Point Energy -1510.10256191
CPCM Dielectric -0.02248876 Eh
Nuclear Repulsion 3025.9749394 Eh
Dispersion correction -0.036199248 Eh

Report data Creative Commons License
This HTML file Creative Commons License