GENERAL INFO

Title: Silafluofen_CONF841_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408598
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 1.882831
Si1 C5 1.888920
Si1 C9 1.880971
Si1 C8 1.884773
F2 C21 1.340176
O3 C22 1.420802
O3 C16 1.345557
O4 C24 1.367590
O4 C19 1.365342
C5 H30 1.096164
C5 C6 1.525956
C5 H31 1.095208
C6 H33 1.094491
C6 C10 1.536837
C6 H32 1.093903
C7 C12 1.392516
C7 C11 1.401498
C8 H34 1.092511
C8 H35 1.092238
C8 H36 1.092418
C9 H38 1.091944
C9 H39 1.092633
C9 H37 1.091960
C10 H41 1.092912
C10 H40 1.092871
C10 C13 1.502383
C11 C14 1.380699
C11 H42 1.085162
C12 C15 1.392113
C12 H43 1.084317
C13 C17 1.393156
C13 C18 1.392378
C14 H44 1.083517
C14 C16 1.396707
C15 C16 1.391870
C15 H45 1.081912
C17 H46 1.083816
C17 C19 1.384151
C18 H47 1.083300
C18 C20 1.388291
C19 C21 1.386873
C20 H48 1.082639
C20 C21 1.377794
C22 C23 1.508620
C22 H49 1.095358
C22 H50 1.095296
C23 H51 1.090034
C23 H52 1.090595
C23 H53 1.090615
C24 C25 1.389868
C24 C26 1.388844
C25 C27 1.385485
C25 H54 1.083015
C26 H55 1.082645
C26 C28 1.389185
C27 H56 1.082442
C27 C29 1.389326
C28 H57 1.082638
C28 C29 1.386696
C29 H58 1.081856

Solvation input

CPCM Dielectric -0.02477149Eh

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 -1510.07084546 Eh
Nuclear Repulsion 2839.33419603 Eh
Electronic Energy -4349.40504149 Eh
One Electron Energy -7708.99323164 Eh
Two Electron Energy 3359.58819015 Eh
Potential Energy -3013.98900397 Eh
Kinetic Energy 1503.91815851 Eh
Virial Ratio 2.00409110
Dispersion correction -0.029099905 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.52949 15.39633 -1.13316
y 29.81168 -28.56398 1.24770
z 9.66200 -9.30355 0.35845
μ [Debye] 4.37993

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07084546 Eh
Final Single Point Energy -1510.09994536
CPCM Dielectric -0.02477149 Eh
Nuclear Repulsion 2839.33419603 Eh
Dispersion correction -0.029099905 Eh

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