GENERAL INFO

Title: Silafluofen_CONF594_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444601
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 C5 1.887986
Si1 C7 1.883204
Si1 C8 1.881768
Si1 C9 1.880774
F2 C21 1.341229
O3 C22 1.421054
O3 C16 1.346343
O4 C24 1.368206
O4 C19 1.361893
C5 H30 1.095862
C5 H31 1.093983
C5 C6 1.535135
C6 H32 1.095622
C6 H33 1.092441
C6 C10 1.533249
C7 C11 1.401740
C7 C12 1.392557
C8 H36 1.092381
C8 H34 1.092060
C8 H35 1.092476
C9 H39 1.091995
C9 H37 1.091796
C9 H38 1.092587
C10 C13 1.503999
C10 H41 1.093199
C10 H40 1.092705
C11 C14 1.381406
C11 H42 1.085072
C12 H43 1.084289
C12 C15 1.391852
C13 C17 1.390316
C13 C18 1.394620
C14 C16 1.396981
C14 H44 1.083488
C15 H45 1.081782
C15 C16 1.391500
C17 H46 1.083847
C17 C19 1.389376
C18 C20 1.385543
C18 H47 1.083207
C19 C21 1.385227
C20 H48 1.082638
C20 C21 1.379345
C22 C23 1.508357
C22 H49 1.095377
C22 H50 1.095452
C23 H53 1.090495
C23 H52 1.090171
C23 H51 1.090573
C24 C26 1.388039
C24 C25 1.389581
C25 H54 1.082749
C25 C27 1.387686
C26 H55 1.082910
C26 C28 1.387111
C27 H56 1.082426
C27 C29 1.388326
C28 H57 1.082409
C28 C29 1.388072
C29 H58 1.081981

Solvation input

CPCM Dielectric -0.02457822Eh

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 -1510.06943501 Eh
Nuclear Repulsion 2920.10167216 Eh
Electronic Energy -4430.17110717 Eh
One Electron Energy -7871.23201170 Eh
Two Electron Energy 3441.06090454 Eh
Potential Energy -3013.98229923 Eh
Kinetic Energy 1503.91286423 Eh
Virial Ratio 2.00409370
Dispersion correction -0.032024452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.54518 23.55989 -0.98529
y 11.24435 -10.08139 1.16296
z 4.11418 -4.89860 -0.78442
μ [Debye] 4.35722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06943501 Eh
Final Single Point Energy -1510.10145946
CPCM Dielectric -0.02457822 Eh
Nuclear Repulsion 2920.10167216 Eh
Dispersion correction -0.032024452 Eh

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