GENERAL INFO

Title: Silafluofen_CONF635_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407224
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 1.892246
Si1 C7 1.885257
Si1 C9 1.881343
Si1 C8 1.882006
F2 C21 1.342784
O3 C16 1.349265
O3 C22 1.423708
O4 C19 1.361808
O4 C24 1.380371
C5 H31 1.095987
C5 C6 1.526582
C5 H30 1.094993
C6 H33 1.094371
C6 H32 1.093765
C6 C10 1.530313
C7 C11 1.400574
C7 C12 1.394224
C8 H36 1.091714
C8 H34 1.092049
C8 H35 1.091484
C9 H39 1.091546
C9 H37 1.091856
C9 H38 1.091661
C10 H41 1.093805
C10 C13 1.503304
C10 H40 1.092268
C11 H42 1.084202
C11 C14 1.383400
C12 C15 1.390642
C12 H43 1.084346
C13 C18 1.387520
C13 C17 1.396631
C14 C16 1.396131
C14 H44 1.083418
C15 H45 1.081623
C15 C16 1.392448
C17 C19 1.383476
C17 H46 1.083242
C18 C20 1.391553
C18 H47 1.082416
C19 C21 1.392385
C20 H48 1.082378
C20 C21 1.373847
C22 H50 1.094637
C22 H49 1.094578
C22 C23 1.507997
C23 H51 1.090677
C23 H53 1.089981
C23 H52 1.089473
C24 C25 1.386797
C24 C26 1.384354
C25 C27 1.387354
C25 H54 1.082250
C26 H55 1.082380
C26 C28 1.388678
C27 H56 1.081664
C27 C29 1.388666
C28 H57 1.081333
C28 C29 1.387630
C29 H58 1.082260

Solvation input

CPCM Dielectric -0.02866776Eh

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 -1510.05434598 Eh
Nuclear Repulsion 2879.59053833 Eh
Electronic Energy -4389.64488431 Eh
One Electron Energy -7789.66213316 Eh
Two Electron Energy 3400.01724886 Eh
Potential Energy -3013.97509189 Eh
Kinetic Energy 1503.92074592 Eh
Virial Ratio 2.00407841
Dispersion correction -0.030746545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.01493 15.37341 -0.64152
y 33.92500 -32.01342 1.91158
z -0.82053 -0.26168 -1.08221
μ [Debye] 5.81670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05434598 Eh
Final Single Point Energy -1510.08509252
CPCM Dielectric -0.02866776 Eh
Nuclear Repulsion 2879.59053833 Eh
Dispersion correction -0.030746545 Eh

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