GENERAL INFO

Title: Silafluofen_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444573
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 C7 1.883166
Si1 C9 1.883528
Si1 C8 1.883419
Si1 C5 1.901341
F2 C21 1.340278
O3 C16 1.346756
O3 C22 1.421826
O4 C19 1.362649
O4 C24 1.369553
C5 H30 1.095632
C5 C6 1.528273
C5 H31 1.096333
C6 C10 1.528806
C6 H33 1.094114
C6 H32 1.094787
C7 C11 1.395211
C7 C12 1.399211
C8 H36 1.092365
C8 H34 1.092061
C8 H35 1.092703
C9 H37 1.092274
C9 H39 1.092751
C9 H38 1.091120
C10 H40 1.093088
C10 H41 1.093099
C10 C13 1.501308
C11 H42 1.085123
C11 C14 1.389374
C12 H43 1.084572
C12 C15 1.384314
C13 C18 1.390899
C13 C17 1.392496
C14 H44 1.081896
C14 C16 1.394007
C15 C16 1.396159
C15 H45 1.083965
C17 H46 1.085008
C17 C19 1.385770
C18 C20 1.388167
C18 H47 1.082939
C19 C21 1.388281
C20 H48 1.082653
C20 C21 1.377811
C22 H50 1.090310
C22 C23 1.513732
C22 H49 1.094210
C23 H51 1.090363
C23 H53 1.090998
C23 H52 1.090855
C24 C25 1.389733
C24 C26 1.388126
C25 H54 1.082898
C25 C27 1.387427
C26 H55 1.083228
C26 C28 1.387231
C27 C29 1.388882
C27 H56 1.082558
C28 C29 1.388050
C28 H57 1.082633
C29 H58 1.081956

Solvation input

CPCM Dielectric -0.02417601Eh

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 -1510.06766156 Eh
Nuclear Repulsion 2956.18219246 Eh
Electronic Energy -4466.24985402 Eh
One Electron Energy -7942.86897056 Eh
Two Electron Energy 3476.61911653 Eh
Potential Energy -3013.96780712 Eh
Kinetic Energy 1503.90014556 Eh
Virial Ratio 2.00410101
Dispersion correction -0.033646461 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.82682 19.95698 -0.86983
y 24.95487 -23.96388 0.99099
z 9.94116 -9.37085 0.57031
μ [Debye] 3.65163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06766156 Eh
Final Single Point Energy -1510.10130802
CPCM Dielectric -0.02417601 Eh
Nuclear Repulsion 2956.18219246 Eh
Dispersion correction -0.033646461 Eh

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