GENERAL INFO

Title: Silafluofen_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404500
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 1.904813
Si1 C9 1.883850
Si1 C7 1.883139
Si1 C8 1.882927
F2 C21 1.339733
O3 C22 1.422469
O3 C16 1.344527
O4 C24 1.366517
O4 C19 1.366221
C5 H31 1.095113
C5 C6 1.527733
C5 H30 1.096246
C6 H33 1.094777
C6 H32 1.092954
C6 C10 1.531155
C7 C12 1.398996
C7 C11 1.395218
C8 H34 1.092173
C8 H35 1.092879
C8 H36 1.091890
C9 H37 1.092079
C9 H38 1.092364
C9 H39 1.092861
C10 C13 1.501029
C10 H40 1.093007
C10 H41 1.092927
C11 H42 1.085280
C11 C14 1.389602
C12 C15 1.383712
C12 H43 1.084160
C13 C17 1.393945
C13 C18 1.390578
C14 H44 1.081828
C14 C16 1.394086
C15 C16 1.396102
C15 H45 1.083589
C17 H46 1.084729
C17 C19 1.381877
C18 H47 1.083109
C18 C20 1.389319
C19 C21 1.388259
C20 H48 1.082611
C20 C21 1.377456
C22 C23 1.508343
C22 H50 1.095060
C22 H49 1.095193
C23 H51 1.090722
C23 H52 1.090164
C23 H53 1.090190
C24 C26 1.390387
C24 C25 1.388985
C25 H54 1.082668
C25 C27 1.389724
C26 H55 1.083020
C26 C28 1.385457
C27 H56 1.082537
C27 C29 1.386638
C28 H57 1.082495
C28 C29 1.389539
C29 H58 1.081966

Solvation input

CPCM Dielectric -0.02206408Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.07013177 Eh
Nuclear Repulsion 2982.03166780 Eh
Electronic Energy -4492.10179957 Eh
One Electron Energy -7994.54855261 Eh
Two Electron Energy 3502.44675305 Eh
Potential Energy -3013.98493640 Eh
Kinetic Energy 1503.91480464 Eh
Virial Ratio 2.00409287
Dispersion correction -0.034766797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.83617 19.06865 -0.76752
y 23.30447 -22.79452 0.50996
z -1.53445 0.42755 -1.10690
μ [Debye] 3.66087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07013177 Eh
Final Single Point Energy -1510.10489856
CPCM Dielectric -0.02206408 Eh
Nuclear Repulsion 2982.0316678 Eh
Dispersion correction -0.034766797 Eh

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