GENERAL INFO

Title: Silafluofen_CONF395_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444475
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 1.881419
Si1 C7 1.884411
Si1 C9 1.879878
Si1 C5 1.892259
F2 C21 1.339966
O3 C22 1.425331
O3 C16 1.352889
O4 C19 1.368214
O4 C24 1.373557
C5 H31 1.096125
C5 H30 1.094823
C5 C6 1.525676
C6 H32 1.093877
C6 H33 1.094463
C6 C10 1.530043
C7 C11 1.399013
C7 C12 1.396108
C8 H36 1.091789
C8 H35 1.091615
C8 H34 1.092144
C9 H39 1.091435
C9 H37 1.092055
C9 H38 1.091587
C10 C13 1.502088
C10 H41 1.093804
C10 H40 1.092311
C11 C14 1.384259
C11 H42 1.084362
C12 H43 1.084945
C12 C15 1.389407
C13 C18 1.391007
C13 C17 1.392728
C14 H44 1.083392
C14 C16 1.395199
C15 C16 1.392368
C15 H45 1.081951
C17 C19 1.383833
C17 H46 1.084480
C18 C20 1.388648
C18 H47 1.082493
C19 C21 1.387314
C20 C21 1.377878
C20 H48 1.082352
C22 H49 1.094025
C22 C23 1.513482
C22 H50 1.089535
C23 H53 1.090227
C23 H52 1.090489
C23 H51 1.089954
C24 C25 1.390040
C24 C26 1.389378
C25 C27 1.388961
C25 H54 1.081974
C26 H55 1.082741
C26 C28 1.386818
C27 C29 1.388130
C27 H56 1.082301
C28 C29 1.388703
C28 H57 1.082197
C29 H58 1.081741

Solvation input

CPCM Dielectric -0.02753143Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05195786 Eh
Nuclear Repulsion 2905.65993443 Eh
Electronic Energy -4415.71189229 Eh
One Electron Energy -7840.93679011 Eh
Two Electron Energy 3425.22489782 Eh
Potential Energy -3013.96459125 Eh
Kinetic Energy 1503.91263340 Eh
Virial Ratio 2.00408223
Dispersion correction -0.032543649 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.67482 17.04409 -0.63073
y 24.93954 -24.59817 0.34137
z 3.05202 -2.76057 0.29145
μ [Debye] 1.96770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05195786 Eh
Final Single Point Energy -1510.08450151
CPCM Dielectric -0.02753143 Eh
Nuclear Repulsion 2905.65993443 Eh
Dispersion correction -0.032543649 Eh

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