GENERAL INFO

Title: Silafluofen_CONF289_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404399
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 C5 1.891255
Si1 C7 1.883075
Si1 C9 1.880473
Si1 C8 1.882694
F2 C21 1.340997
O3 C16 1.349907
O3 C22 1.424150
O4 C24 1.373459
O4 C19 1.367845
C5 H30 1.096461
C5 C6 1.526568
C5 H31 1.095379
C6 C10 1.532794
C6 H32 1.093762
C6 H33 1.094177
C7 C11 1.394960
C7 C12 1.399356
C8 H36 1.091805
C8 H34 1.091662
C8 H35 1.092114
C9 H37 1.091662
C9 H39 1.091515
C9 H38 1.092042
C10 H40 1.092980
C10 H41 1.092560
C10 C13 1.502286
C11 H42 1.084454
C11 C14 1.389966
C12 H43 1.084183
C12 C15 1.383648
C13 C17 1.392699
C13 C18 1.391734
C14 H44 1.081525
C14 C16 1.392083
C15 H45 1.083321
C15 C16 1.395847
C17 H46 1.084439
C17 C19 1.385597
C18 H47 1.082587
C18 C20 1.388407
C19 C21 1.386993
C20 C21 1.377908
C20 H48 1.082327
C22 C23 1.507623
C22 H49 1.094755
C22 H50 1.094500
C23 H53 1.089568
C23 H52 1.090113
C23 H51 1.090435
C24 C25 1.387763
C24 C26 1.388607
C25 H54 1.082189
C25 C27 1.387094
C26 C28 1.387897
C26 H55 1.082433
C27 H56 1.081794
C27 C29 1.387963
C28 H57 1.080891
C28 C29 1.388000
C29 H58 1.082015

Solvation input

CPCM Dielectric -0.02756138Eh

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 -1510.05495858 Eh
Nuclear Repulsion 2903.21607931 Eh
Electronic Energy -4413.27103790 Eh
One Electron Energy -7836.64336025 Eh
Two Electron Energy 3423.37232235 Eh
Potential Energy -3013.97600083 Eh
Kinetic Energy 1503.92104224 Eh
Virial Ratio 2.00407862
Dispersion correction -0.031537794 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.75686 12.19407 -0.56279
y 24.46181 -23.89290 0.56891
z 20.02364 -18.29133 1.73231
μ [Debye] 4.85031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05495858 Eh
Final Single Point Energy -1510.08649638
CPCM Dielectric -0.02756138 Eh
Nuclear Repulsion 2903.21607931 Eh
Dispersion correction -0.031537794 Eh

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