GENERAL INFO

Title: Silafluofen_CONF122_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408788
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 1.881859
Si1 C9 1.881604
Si1 C7 1.883572
Si1 C5 1.889946
F2 C21 1.340669
O3 C22 1.422887
O3 C16 1.346899
O4 C24 1.368004
O4 C19 1.365268
C5 H30 1.094239
C5 H31 1.096390
C5 C6 1.533080
C6 H32 1.092543
C6 H33 1.095386
C6 C10 1.532586
C7 C12 1.399705
C7 C11 1.394555
C8 H34 1.092001
C8 H35 1.092181
C8 H36 1.092501
C9 H39 1.092012
C9 H38 1.091964
C9 H37 1.092544
C10 H41 1.092723
C10 H40 1.093368
C10 C13 1.504170
C11 H42 1.084844
C11 C14 1.390196
C12 C15 1.383203
C12 H43 1.084436
C13 C18 1.393853
C13 C17 1.391761
C14 H44 1.081756
C14 C16 1.393333
C15 H45 1.083654
C15 C16 1.396369
C17 H46 1.083864
C17 C19 1.385974
C18 H47 1.083216
C18 C20 1.386629
C19 C21 1.386265
C20 C21 1.378158
C20 H48 1.082582
C22 H49 1.090406
C22 C23 1.513419
C22 H50 1.094265
C23 H51 1.089681
C23 H52 1.091109
C23 H53 1.090262
C24 C25 1.389513
C24 C26 1.388593
C25 H54 1.082987
C25 C27 1.385742
C26 H55 1.083119
C26 C28 1.389166
C27 H56 1.082498
C27 C29 1.389314
C28 C29 1.386818
C28 H57 1.082851
C29 H58 1.081919

Solvation input

CPCM Dielectric -0.02385867Eh

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 -1510.06752340 Eh
Nuclear Repulsion 3025.11618951 Eh
Electronic Energy -4535.18371290 Eh
One Electron Energy -8080.73409441 Eh
Two Electron Energy 3545.55038150 Eh
Potential Energy -3013.97775076 Eh
Kinetic Energy 1503.91022736 Eh
Virial Ratio 2.00409419
Dispersion correction -0.035693897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.66095 18.17628 -0.48467
y 15.56192 -15.02023 0.54169
z -0.84183 0.66615 -0.17568
μ [Debye] 1.90074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0675234 Eh
Final Single Point Energy -1510.1032173
CPCM Dielectric -0.02385867 Eh
Nuclear Repulsion 3025.11618951 Eh
Dispersion correction -0.035693897 Eh

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