GENERAL INFO

Title: Silafluofen_CONF254_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415553
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 1.882350
Si1 C8 1.881330
Si1 C9 1.883686
Si1 C5 1.888602
F2 C21 1.340972
O3 C22 1.422394
O3 C16 1.347811
O4 C19 1.363643
O4 C24 1.370676
C5 H31 1.095140
C5 C6 1.525850
C5 H30 1.096612
C6 C10 1.536644
C6 H32 1.094097
C6 H33 1.094597
C7 C12 1.393123
C7 C11 1.400372
C8 H36 1.092373
C8 H35 1.092092
C8 H34 1.092128
C9 H37 1.092336
C9 H39 1.092243
C9 H38 1.092524
C10 H41 1.093337
C10 C13 1.502253
C10 H40 1.092615
C11 H42 1.085091
C11 C14 1.381943
C12 H43 1.084220
C12 C15 1.391494
C13 C17 1.391936
C13 C18 1.392899
C14 C16 1.396978
C14 H44 1.083615
C15 H45 1.081805
C15 C16 1.392351
C17 H46 1.083938
C17 C19 1.387207
C18 H47 1.083169
C18 C20 1.387398
C19 C21 1.386568
C20 H48 1.082614
C20 C21 1.379111
C22 H49 1.093993
C22 C23 1.513709
C22 H50 1.090248
C23 H52 1.090379
C23 H51 1.090953
C23 H53 1.090664
C24 C25 1.387456
C24 C26 1.389851
C25 C27 1.387958
C25 H54 1.082905
C26 C28 1.387202
C26 H55 1.082957
C27 H56 1.082444
C27 C29 1.388048
C28 H57 1.082805
C28 C29 1.388698
C29 H58 1.082386

Solvation input

CPCM Dielectric -0.02361762Eh

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 -1510.06907642 Eh
Nuclear Repulsion 2916.80439855 Eh
Electronic Energy -4426.87347497 Eh
One Electron Energy -7863.70130053 Eh
Two Electron Energy 3436.82782556 Eh
Potential Energy -3013.97740296 Eh
Kinetic Energy 1503.90832654 Eh
Virial Ratio 2.00409649
Dispersion correction -0.033191000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.82089 14.03683 -0.78406
y 26.58464 -25.60457 0.98008
z 5.59463 -5.09574 0.49889
μ [Debye] 3.43303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06907642 Eh
Final Single Point Energy -1510.10226742
CPCM Dielectric -0.02361762 Eh
Nuclear Repulsion 2916.80439855 Eh
Dispersion correction -0.033191000 Eh

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