GENERAL INFO

Title: Silafluofen_CONF584_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444443
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 C9 1.882260
Si1 C8 1.884465
Si1 C7 1.883192
Si1 C5 1.888702
F2 C21 1.340289
O3 C22 1.423774
O3 C16 1.350142
O4 C24 1.372086
O4 C19 1.370200
C5 C6 1.526645
C5 H30 1.095768
C5 H31 1.096228
C6 C10 1.531378
C6 H32 1.093261
C6 H33 1.093752
C7 C12 1.400250
C7 C11 1.393190
C8 H34 1.092265
C8 H36 1.091713
C8 H35 1.092385
C9 H37 1.091967
C9 H38 1.091685
C9 H39 1.091634
C10 H41 1.094211
C10 H40 1.092441
C10 C13 1.505700
C11 C14 1.391150
C11 H42 1.084251
C12 C15 1.382649
C12 H43 1.084564
C13 C17 1.393460
C13 C18 1.392099
C14 H44 1.081524
C14 C16 1.392285
C15 C16 1.396613
C15 H45 1.083755
C17 C19 1.384659
C17 H46 1.084546
C18 C20 1.388482
C18 H47 1.082818
C19 C21 1.386000
C20 H48 1.082355
C20 C21 1.377864
C22 C23 1.507891
C22 H50 1.094637
C22 H49 1.094726
C23 H52 1.090158
C23 H51 1.089684
C23 H53 1.090148
C24 C25 1.388802
C24 C26 1.389330
C25 C27 1.389331
C25 H54 1.082800
C26 H55 1.082796
C26 C28 1.386171
C27 C29 1.386874
C27 H56 1.082232
C28 H57 1.082213
C28 C29 1.389369
C29 H58 1.081650

Solvation input

CPCM Dielectric -0.02782892Eh

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 -1510.05400061 Eh
Nuclear Repulsion 2900.57216144 Eh
Electronic Energy -4410.62616205 Eh
One Electron Energy -7831.52668696 Eh
Two Electron Energy 3420.90052490 Eh
Potential Energy -3013.96028080 Eh
Kinetic Energy 1503.90628019 Eh
Virial Ratio 2.00408783
Dispersion correction -0.031878369 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.97474 13.62673 -1.34801
y 34.38995 -32.69132 1.69863
z 3.71631 -3.77050 -0.05419
μ [Debye] 5.51365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05400061 Eh
Final Single Point Energy -1510.08587898
CPCM Dielectric -0.02782892 Eh
Nuclear Repulsion 2900.57216144 Eh
Dispersion correction -0.031878369 Eh

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