GENERAL INFO

Title: Silafluofen_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404627
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 1.882145
Si1 C7 1.879468
Si1 C5 1.900498
Si1 C9 1.887978
F2 C21 1.341076
O3 C16 1.347231
O3 C22 1.421763
O4 C24 1.365353
O4 C19 1.362924
C5 H30 1.095582
C5 H31 1.096081
C5 C6 1.537132
C6 C10 1.528763
C6 H32 1.093344
C6 H33 1.094009
C7 C11 1.390910
C7 C12 1.401705
C8 H35 1.092340
C8 H34 1.091437
C8 H36 1.092611
C9 H39 1.092257
C9 H38 1.092780
C9 H37 1.092742
C10 C13 1.502911
C10 H41 1.092952
C10 H40 1.093982
C11 H42 1.084064
C11 C14 1.391933
C12 H43 1.085317
C12 C15 1.380754
C13 C18 1.393120
C13 C17 1.391036
C14 C16 1.390147
C14 H44 1.081548
C15 H45 1.083646
C15 C16 1.397382
C17 H46 1.083889
C17 C19 1.385976
C18 H47 1.083344
C18 C20 1.386611
C19 C21 1.386420
C20 H48 1.082681
C20 C21 1.378323
C22 C23 1.508114
C22 H49 1.094763
C22 H50 1.095303
C23 H51 1.090524
C23 H52 1.090234
C23 H53 1.090656
C24 C25 1.389904
C24 C26 1.388530
C25 C27 1.385602
C25 H54 1.082944
C26 C28 1.389119
C26 H55 1.082997
C27 H56 1.082604
C27 C29 1.389287
C28 H57 1.082486
C28 C29 1.387046
C29 H58 1.081926

Solvation input

CPCM Dielectric -0.02294533Eh

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 -1510.06634212 Eh
Nuclear Repulsion 3066.46162403 Eh
Electronic Energy -4576.52796615 Eh
One Electron Energy -8164.35845500 Eh
Two Electron Energy 3587.83048884 Eh
Potential Energy -3013.98301251 Eh
Kinetic Energy 1503.91667039 Eh
Virial Ratio 2.00408910
Dispersion correction -0.037027748 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.75886 17.36111 -0.39774
y 5.17255 -6.25315 -1.08060
z 3.14899 -2.97624 0.17274
μ [Debye] 2.95958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06634212 Eh
Final Single Point Energy -1510.10336987
CPCM Dielectric -0.02294533 Eh
Nuclear Repulsion 3066.46162403 Eh
Dispersion correction -0.037027748 Eh

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