GENERAL INFO

Title: Silafluofen_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415419
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 C7 1.883474
Si1 C8 1.883702
Si1 C9 1.882343
Si1 C5 1.900971
F2 C21 1.340414
O3 C22 1.422713
O3 C16 1.345408
O4 C19 1.367021
O4 C24 1.366366
C5 C6 1.530299
C5 H30 1.095763
C5 H31 1.096267
C6 H33 1.095021
C6 C10 1.533285
C6 H32 1.093739
C7 C11 1.395093
C7 C12 1.398847
C8 H34 1.092444
C8 H35 1.092014
C8 H36 1.092448
C9 H39 1.091965
C9 H38 1.092228
C9 H37 1.092506
C10 H41 1.092633
C10 H40 1.092622
C10 C13 1.503572
C11 H42 1.084953
C11 C14 1.390141
C12 H43 1.084419
C12 C15 1.382569
C13 C18 1.392653
C13 C17 1.392565
C14 H44 1.081762
C14 C16 1.394118
C15 C16 1.396521
C15 H45 1.083636
C17 H46 1.082182
C17 C19 1.383403
C18 C20 1.388532
C18 H47 1.083295
C19 C21 1.386696
C20 C21 1.378426
C20 H48 1.082607
C22 H50 1.093537
C22 H49 1.090098
C22 C23 1.513829
C23 H53 1.090661
C23 H52 1.091007
C23 H51 1.090220
C24 C25 1.390458
C24 C26 1.388662
C25 C27 1.385601
C25 H54 1.083077
C26 H55 1.082657
C26 C28 1.389528
C27 H56 1.082510
C27 C29 1.389525
C28 H57 1.082559
C28 C29 1.386846
C29 H58 1.081967

Solvation input

CPCM Dielectric -0.02164026Eh

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 -1510.06761386 Eh
Nuclear Repulsion 3002.42528297 Eh
Electronic Energy -4512.49289683 Eh
One Electron Energy -8035.38523529 Eh
Two Electron Energy 3522.89233846 Eh
Potential Energy -3013.97550874 Eh
Kinetic Energy 1503.90789488 Eh
Virial Ratio 2.00409581
Dispersion correction -0.035199607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.32336 17.99507 -0.32829
y 21.33672 -21.07385 0.26287
z 5.08933 -5.28040 -0.19107
μ [Debye] 1.17413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06761386 Eh
Final Single Point Energy -1510.10281347
CPCM Dielectric -0.02164026 Eh
Nuclear Repulsion 3002.42528297 Eh
Dispersion correction -0.035199607 Eh

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