GENERAL INFO

Title: Silafluofen_CONF315_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408532
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 C8 1.881614
Si1 C7 1.883652
Si1 C9 1.883163
Si1 C5 1.888690
F2 C21 1.341400
O3 C16 1.348943
O3 C22 1.423669
O4 C24 1.376351
O4 C19 1.365361
C5 H31 1.096160
C5 C6 1.525453
C5 H30 1.095544
C6 H33 1.094237
C6 H32 1.094230
C6 C10 1.531033
C7 C11 1.401051
C7 C12 1.393093
C8 H35 1.091562
C8 H36 1.091946
C8 H34 1.092245
C9 H39 1.091671
C9 H38 1.091656
C9 H37 1.092074
C10 H41 1.093783
C10 C13 1.502095
C10 H40 1.092337
C11 H42 1.084728
C11 C14 1.382395
C12 H43 1.084299
C12 C15 1.391202
C13 C17 1.393412
C13 C18 1.390102
C14 C16 1.396308
C14 H44 1.083287
C15 H45 1.081453
C15 C16 1.391881
C17 H46 1.083891
C17 C19 1.384595
C18 H47 1.082472
C18 C20 1.389412
C19 C21 1.389144
C20 H48 1.082390
C20 C21 1.377023
C22 C23 1.507868
C22 H49 1.094903
C22 H50 1.094819
C23 H53 1.089744
C23 H52 1.090314
C23 H51 1.090609
C24 C26 1.386550
C24 C25 1.390224
C25 C27 1.387552
C25 H54 1.082630
C26 C28 1.388575
C26 H55 1.082798
C27 C29 1.389555
C27 H56 1.082878
C28 C29 1.387854
C28 H57 1.082085
C29 H58 1.081831

Solvation input

CPCM Dielectric -0.02806209Eh

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 -1510.05506295 Eh
Nuclear Repulsion 2870.18545931 Eh
Electronic Energy -4380.24052225 Eh
One Electron Energy -7770.62979478 Eh
Two Electron Energy 3390.38927253 Eh
Potential Energy -3013.96402373 Eh
Kinetic Energy 1503.90896078 Eh
Virial Ratio 2.00408675
Dispersion correction -0.030827153 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.31968 15.48405 -0.83563
y 33.87517 -32.37382 1.50135
z 4.38241 -3.81559 0.56682
μ [Debye] 4.59891

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05506295 Eh
Final Single Point Energy -1510.0858901
CPCM Dielectric -0.02806209 Eh
Nuclear Repulsion 2870.18545931 Eh
Dispersion correction -0.030827153 Eh

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