GENERAL INFO

Title: Silafluofen_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463706
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.880304
Si1 C8 1.882260
Si1 C9 1.884738
Si1 C5 1.895616
F2 C21 1.341518
O3 C22 1.422492
O3 C16 1.348052
O4 C19 1.363115
O4 C24 1.366774
C5 H31 1.095704
C5 H30 1.096078
C5 C6 1.529877
C6 C10 1.529135
C6 H33 1.093586
C6 H32 1.094347
C7 C11 1.391863
C7 C12 1.400748
C8 H36 1.091886
C8 H34 1.092107
C8 H35 1.092577
C9 H38 1.092682
C9 H37 1.092078
C9 H39 1.092556
C10 C13 1.506613
C10 H40 1.093096
C10 H41 1.094913
C11 H42 1.084451
C11 C14 1.391713
C12 C15 1.381009
C12 H43 1.085209
C13 C17 1.391621
C13 C18 1.393272
C14 H44 1.081768
C14 C16 1.392391
C15 H45 1.083577
C15 C16 1.397168
C17 C19 1.385232
C17 H46 1.083889
C18 H47 1.082707
C18 C20 1.387302
C19 C21 1.387374
C20 H48 1.082667
C20 C21 1.378184
C22 C23 1.513983
C22 H49 1.094190
C22 H50 1.090323
C23 H53 1.090367
C23 H52 1.091054
C23 H51 1.090346
C24 C25 1.389117
C24 C26 1.388142
C25 C27 1.385916
C25 H54 1.083204
C26 C28 1.388861
C26 H55 1.083251
C27 H56 1.082489
C27 C29 1.389161
C28 H57 1.082537
C28 C29 1.387388
C29 H58 1.081992

Solvation input

CPCM Dielectric -0.02302770Eh

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 -1510.06683123 Eh
Nuclear Repulsion 3017.38125534 Eh
Electronic Energy -4527.44808657 Eh
One Electron Energy -8065.98319831 Eh
Two Electron Energy 3538.53511175 Eh
Potential Energy -3013.98202042 Eh
Kinetic Energy 1503.91518919 Eh
Virial Ratio 2.00409042
Dispersion correction -0.035775523 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.94187 18.62942 -0.31245
y 5.50785 -6.17764 -0.66978
z 19.68634 -18.41104 1.27531
μ [Debye] 3.74659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06683123 Eh
Final Single Point Energy -1510.10260675
CPCM Dielectric -0.0230277 Eh
Nuclear Repulsion 3017.38125534 Eh
Dispersion correction -0.035775523 Eh

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