GENERAL INFO

Title: Silafluofen_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444726
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 C8 1.884593
Si1 C7 1.882644
Si1 C9 1.883098
Si1 C5 1.898457
F2 C21 1.339878
O3 C22 1.421671
O3 C16 1.345569
O4 C24 1.365511
O4 C19 1.366217
C5 H30 1.096074
C5 C6 1.529709
C5 H31 1.096333
C6 H33 1.094992
C6 C10 1.532195
C6 H32 1.093692
C7 C12 1.393566
C7 C11 1.399977
C8 H34 1.091922
C8 H35 1.092519
C8 H36 1.092442
C9 H37 1.092353
C9 H39 1.092436
C9 H38 1.091987
C10 H41 1.092195
C10 H40 1.093146
C10 C13 1.503631
C11 C14 1.382341
C11 H42 1.084446
C12 H43 1.084362
C12 C15 1.390427
C13 C17 1.390747
C13 C18 1.394774
C14 H44 1.083625
C14 C16 1.396739
C15 H45 1.081952
C15 C16 1.392973
C17 C19 1.387735
C17 H46 1.084615
C18 C20 1.385686
C18 H47 1.083412
C19 C21 1.383932
C20 H48 1.082571
C20 C21 1.380277
C22 H50 1.095435
C22 H49 1.094860
C22 C23 1.508220
C23 H52 1.090171
C23 H53 1.090556
C23 H51 1.090610
C24 C25 1.390847
C24 C26 1.388690
C25 C27 1.385299
C25 H54 1.083029
C26 C28 1.389636
C26 H55 1.082295
C27 H56 1.082506
C27 C29 1.389925
C28 C29 1.386563
C28 H57 1.082671
C29 H58 1.081944

Solvation input

CPCM Dielectric -0.02227752Eh

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 -1510.06975433 Eh
Nuclear Repulsion 3015.31810922 Eh
Electronic Energy -4525.38786354 Eh
One Electron Energy -8060.77610718 Eh
Two Electron Energy 3535.38824364 Eh
Potential Energy -3013.97689017 Eh
Kinetic Energy 1503.90713584 Eh
Virial Ratio 2.00409774
Dispersion correction -0.035671365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.65656 15.91957 -0.73699
y 22.90552 -22.45697 0.44855
z 2.17758 -1.63459 0.54299
μ [Debye] 2.59112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06975433 Eh
Final Single Point Energy -1510.10542569
CPCM Dielectric -0.02227752 Eh
Nuclear Repulsion 3015.31810922 Eh
Dispersion correction -0.035671365 Eh

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