GENERAL INFO

Title: Silafluofen_CONF687_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415428
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 1.881885
Si1 C7 1.882813
Si1 C5 1.891854
Si1 C8 1.884482
F2 C21 1.340888
O3 C16 1.345668
O3 C22 1.421815
O4 C19 1.361987
O4 C24 1.369212
C5 C6 1.527216
C5 H30 1.096646
C5 H31 1.095473
C6 H33 1.093176
C6 H32 1.095216
C6 C10 1.533044
C7 C11 1.400176
C7 C12 1.394470
C8 H36 1.092528
C8 H35 1.092043
C8 H34 1.091939
C9 H38 1.091967
C9 H39 1.092096
C9 H37 1.092494
C10 C13 1.503054
C10 H41 1.093730
C10 H40 1.092900
C11 H42 1.084553
C11 C14 1.382759
C12 C15 1.390361
C12 H43 1.084498
C13 C18 1.390754
C13 C17 1.393001
C14 C16 1.396532
C14 H44 1.083631
C15 H45 1.081806
C15 C16 1.392566
C17 H46 1.084342
C17 C19 1.385315
C18 C20 1.389165
C18 H47 1.082784
C19 C21 1.388641
C20 H48 1.082579
C20 C21 1.377241
C22 C23 1.508488
C22 H49 1.095232
C22 H50 1.095269
C23 H51 1.090137
C23 H53 1.090562
C23 H52 1.090523
C24 C25 1.389876
C24 C26 1.387914
C25 H54 1.082877
C25 C27 1.387699
C26 C28 1.387284
C26 H55 1.082889
C27 H56 1.082762
C27 C29 1.388265
C28 C29 1.388049
C28 H57 1.082418
C29 H58 1.082011

Solvation input

CPCM Dielectric -0.02369883Eh

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 -1510.07130188 Eh
Nuclear Repulsion 2768.27449379 Eh
Electronic Energy -4278.34579567 Eh
One Electron Energy -7566.30428537 Eh
Two Electron Energy 3287.95848969 Eh
Potential Energy -3013.97692129 Eh
Kinetic Energy 1503.90561941 Eh
Virial Ratio 2.00409978
Dispersion correction -0.028657644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.27988 4.49109 0.21121
y 37.20195 -35.53657 1.66539
z 11.76371 -11.92054 -0.15683
μ [Debye] 4.28556

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07130188 Eh
Final Single Point Energy -1510.09995952
CPCM Dielectric -0.02369883 Eh
Nuclear Repulsion 2768.27449379 Eh
Dispersion correction -0.028657644 Eh

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