GENERAL INFO

Title: Silafluofen_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463895
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 C8 1.883033
Si1 C9 1.881511
Si1 C7 1.884927
Si1 C5 1.907618
F2 C21 1.341238
O3 C22 1.425349
O3 C16 1.351310
O4 C24 1.371450
O4 C19 1.364613
C5 H30 1.094580
C5 H31 1.095836
C5 C6 1.527821
C6 C10 1.530584
C6 H32 1.094355
C6 H33 1.093737
C7 C11 1.394437
C7 C12 1.399917
C8 H34 1.092191
C8 H35 1.091575
C8 H36 1.092196
C9 H37 1.092004
C9 H39 1.091648
C9 H38 1.092277
C10 C13 1.503318
C10 H40 1.092378
C10 H41 1.093663
C11 H42 1.084019
C11 C14 1.389186
C12 H43 1.084830
C12 C15 1.384448
C13 C18 1.390369
C13 C17 1.394256
C14 H44 1.081696
C14 C16 1.392310
C15 H45 1.083987
C15 C16 1.396458
C17 C19 1.384235
C17 H46 1.084399
C18 C20 1.390012
C18 H47 1.082632
C19 C21 1.388504
C20 H48 1.082341
C20 C21 1.376844
C22 H49 1.089491
C22 H50 1.093560
C22 C23 1.514055
C23 H52 1.090433
C23 H53 1.089526
C23 H51 1.090262
C24 C26 1.388604
C24 C25 1.389588
C25 H54 1.082107
C25 C27 1.388490
C26 C28 1.386304
C26 H55 1.082682
C27 H56 1.082200
C27 C29 1.388020
C28 H57 1.082113
C28 C29 1.388554
C29 H58 1.081713

Solvation input

CPCM Dielectric -0.02662604Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.04997568 Eh
Nuclear Repulsion 3042.46527146 Eh
Electronic Energy -4552.51524714 Eh
One Electron Energy -8115.56172161 Eh
Two Electron Energy 3563.04647447 Eh
Potential Energy -3013.95913820 Eh
Kinetic Energy 1503.90916251 Eh
Virial Ratio 2.00408323
Dispersion correction -0.037171751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.79803 22.50824 -1.28979
y 19.07746 -18.74688 0.33058
z -3.10414 2.72437 -0.37977
μ [Debye] 3.51932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.04997568 Eh
Final Single Point Energy -1510.08714743
CPCM Dielectric -0.02662604 Eh
Nuclear Repulsion 3042.46527146 Eh
Dispersion correction -0.037171751 Eh

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