GENERAL INFO

Title: Silafluofen_CONF184_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415584
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 1.883330
Si1 C9 1.883219
Si1 C7 1.886684
Si1 C5 1.890147
F2 C21 1.340191
O3 C16 1.345474
O3 C22 1.421582
O4 C24 1.369907
O4 C19 1.362658
C5 C6 1.528463
C5 H30 1.094799
C5 H31 1.096419
C6 H33 1.094515
C6 H32 1.093842
C6 C10 1.531755
C7 C12 1.394188
C7 C11 1.400134
C8 H35 1.091926
C8 H36 1.092221
C8 H34 1.092611
C9 H38 1.092133
C9 H39 1.092587
C9 H37 1.092296
C10 H41 1.094072
C10 H40 1.092652
C10 C13 1.502616
C11 H42 1.084644
C11 C14 1.383363
C12 H43 1.084545
C12 C15 1.389863
C13 C17 1.393286
C13 C18 1.390223
C14 H44 1.083649
C14 C16 1.396267
C15 H45 1.081663
C15 C16 1.392425
C17 H46 1.084717
C17 C19 1.384716
C18 H47 1.082832
C18 C20 1.388980
C19 C21 1.388468
C20 H48 1.082572
C20 C21 1.377609
C22 C23 1.508040
C22 H50 1.095051
C22 H49 1.095467
C23 H51 1.090608
C23 H52 1.090760
C23 H53 1.090162
C24 C26 1.388444
C24 C25 1.390109
C25 C27 1.388245
C25 H54 1.082586
C26 H55 1.082947
C26 C28 1.387531
C27 C29 1.388087
C27 H56 1.082392
C28 C29 1.388430
C28 H57 1.082662
C29 H58 1.081795

Solvation input

CPCM Dielectric -0.02390282Eh

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 -1510.07111069 Eh
Nuclear Repulsion 2913.27600494 Eh
Electronic Energy -4423.34711564 Eh
One Electron Energy -7856.60012634 Eh
Two Electron Energy 3433.25301071 Eh
Potential Energy -3013.97470530 Eh
Kinetic Energy 1503.90359461 Eh
Virial Ratio 2.00410100
Dispersion correction -0.032302013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.16677 15.38306 -0.78371
y 29.97340 -29.13543 0.83797
z -1.63154 0.90698 -0.72457
μ [Debye] 3.44916

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07111069 Eh
Final Single Point Energy -1510.1034127
CPCM Dielectric -0.02390282 Eh
Nuclear Repulsion 2913.27600494 Eh
Dispersion correction -0.032302013 Eh

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