GENERAL INFO

Title: Silafluofen_CONF612_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463733
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 C8 1.881915
Si1 C7 1.884586
Si1 C9 1.883765
Si1 C5 1.887596
F2 C21 1.340896
O3 C22 1.421435
O3 C16 1.346226
O4 C19 1.364274
O4 C24 1.366692
C5 H30 1.095361
C5 H31 1.096190
C5 C6 1.528056
C6 H33 1.094811
C6 H32 1.093408
C6 C10 1.534513
C7 C12 1.392687
C7 C11 1.401648
C8 H36 1.092084
C8 H34 1.092586
C8 H35 1.091867
C9 H37 1.092463
C9 H38 1.092599
C9 H39 1.092308
C10 C13 1.503185
C10 H41 1.092791
C10 H40 1.093228
C11 H42 1.084976
C11 C14 1.381917
C12 C15 1.391408
C12 H43 1.084402
C13 C17 1.391686
C13 C18 1.393100
C14 H44 1.083722
C14 C16 1.397135
C15 C16 1.392126
C15 H45 1.081812
C17 C19 1.385759
C17 H46 1.083833
C18 C20 1.387490
C18 H47 1.083248
C19 C21 1.387189
C20 C21 1.378979
C20 H48 1.082686
C22 C23 1.508512
C22 H50 1.095344
C22 H49 1.095332
C23 H51 1.090522
C23 H53 1.090576
C23 H52 1.090140
C24 C26 1.388274
C24 C25 1.389926
C25 H54 1.083024
C25 C27 1.385283
C26 H55 1.082823
C26 C28 1.389225
C27 C29 1.389299
C27 H56 1.082469
C28 H57 1.082470
C28 C29 1.386669
C29 H58 1.081884

Solvation input

CPCM Dielectric -0.02319849Eh

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 -1510.07174196 Eh
Nuclear Repulsion 2788.11785463 Eh
Electronic Energy -4298.18959658 Eh
One Electron Energy -7606.77737804 Eh
Two Electron Energy 3308.58778146 Eh
Potential Energy -3013.97768434 Eh
Kinetic Energy 1503.90594238 Eh
Virial Ratio 2.00409986
Dispersion correction -0.028601926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.01540 23.91846 -1.09695
y 10.80883 -11.16537 -0.35653
z 18.42155 -17.18610 1.23545
μ [Debye] 4.29612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07174196 Eh
Final Single Point Energy -1510.10034388
CPCM Dielectric -0.02319849 Eh
Nuclear Repulsion 2788.11785463 Eh
Dispersion correction -0.028601926 Eh

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