GENERAL INFO

Title: Silafluofen_CONF491_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408494
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 C9 1.882177
Si1 C7 1.883851
Si1 C8 1.879760
Si1 C5 1.892866
F2 C21 1.340357
O3 C22 1.424693
O3 C16 1.349578
O4 C19 1.369109
O4 C24 1.372724
C5 H30 1.096210
C5 H31 1.094693
C5 C6 1.527380
C6 H32 1.093863
C6 H33 1.093697
C6 C10 1.530337
C7 C11 1.399752
C7 C12 1.395540
C8 H35 1.091693
C8 H34 1.091593
C8 H36 1.092066
C9 H38 1.091686
C9 H39 1.092062
C9 H37 1.091813
C10 C13 1.503112
C10 H41 1.092193
C10 H40 1.093922
C11 C14 1.383777
C11 H42 1.084349
C12 H43 1.084837
C12 C15 1.389801
C13 C18 1.390955
C13 C17 1.393521
C14 H44 1.083371
C14 C16 1.396064
C15 H45 1.081824
C15 C16 1.392298
C17 H46 1.084736
C17 C19 1.383459
C18 C20 1.389136
C18 H47 1.082661
C19 C21 1.387207
C20 H48 1.082368
C20 C21 1.378067
C22 C23 1.507826
C22 H49 1.094868
C22 H50 1.094684
C23 H51 1.090175
C23 H53 1.089697
C23 H52 1.090281
C24 C26 1.389496
C24 C25 1.389414
C25 H54 1.082677
C25 C27 1.386574
C26 C28 1.389413
C26 H55 1.082138
C27 H56 1.082259
C27 C29 1.389081
C28 H57 1.082230
C28 C29 1.387595
C29 H58 1.081673

Solvation input

CPCM Dielectric -0.02685452Eh

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 -1510.05382998 Eh
Nuclear Repulsion 2894.98301641 Eh
Electronic Energy -4405.03684639 Eh
One Electron Energy -7819.70085391 Eh
Two Electron Energy 3414.66400751 Eh
Potential Energy -3013.96470084 Eh
Kinetic Energy 1503.91087085 Eh
Virial Ratio 2.00408466
Dispersion correction -0.031595461 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.58562 15.85842 -0.72720
y 27.23244 -26.75057 0.48188
z 5.70810 -6.03062 -0.32252
μ [Debye] 2.36407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05382998 Eh
Final Single Point Energy -1510.08542544
CPCM Dielectric -0.02685452 Eh
Nuclear Repulsion 2894.98301641 Eh
Dispersion correction -0.031595461 Eh

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