GENERAL INFO

Title: Silafluofen_CONF676_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404473
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 1.881520
Si1 C7 1.882272
Si1 C5 1.891970
Si1 C8 1.883456
F2 C21 1.340945
O3 C16 1.345349
O3 C22 1.421453
O4 C19 1.362127
O4 C24 1.369418
C5 H31 1.095532
C5 C6 1.527462
C5 H30 1.096379
C6 H32 1.095156
C6 C10 1.533658
C6 H33 1.093218
C7 C11 1.400201
C7 C12 1.394255
C8 H35 1.092538
C8 H34 1.091981
C8 H36 1.091780
C9 H38 1.091962
C9 H39 1.092006
C9 H37 1.092420
C10 C13 1.502814
C10 H41 1.093634
C10 H40 1.092799
C11 C14 1.382415
C11 H42 1.084551
C12 C15 1.390820
C12 H43 1.084538
C13 C18 1.390773
C13 C17 1.393013
C14 H44 1.083630
C14 C16 1.396416
C15 H45 1.081891
C15 C16 1.392606
C17 H46 1.084381
C17 C19 1.385430
C18 C20 1.389046
C18 H47 1.082789
C19 C21 1.388536
C20 H48 1.082583
C20 C21 1.377297
C22 H49 1.095261
C22 H50 1.095264
C22 C23 1.508628
C23 H53 1.090557
C23 H52 1.090633
C23 H51 1.089994
C24 C25 1.389896
C24 C26 1.387765
C25 H54 1.082899
C25 C27 1.387723
C26 C28 1.387392
C26 H55 1.082901
C27 H56 1.082713
C27 C29 1.388389
C28 C29 1.388071
C28 H57 1.082402
C29 H58 1.082040

Solvation input

CPCM Dielectric -0.02367093Eh

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 -1510.07130134 Eh
Nuclear Repulsion 2765.23361027 Eh
Electronic Energy -4275.30491161 Eh
One Electron Energy -7560.24233106 Eh
Two Electron Energy 3284.93741945 Eh
Potential Energy -3013.97995324 Eh
Kinetic Energy 1503.90865190 Eh
Virial Ratio 2.00409776
Dispersion correction -0.028658103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.32149 4.49023 0.16875
y 37.37436 -35.65509 1.71927
z 12.12876 -12.31512 -0.18636
μ [Debye] 4.41651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07130134 Eh
Final Single Point Energy -1510.09995945
CPCM Dielectric -0.02367093 Eh
Nuclear Repulsion 2765.23361027 Eh
Dispersion correction -0.028658103 Eh

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