GENERAL INFO

Title: Silafluofen_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444551
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 1.885957
Si1 C9 1.881396
Si1 C8 1.883776
Si1 C5 1.888076
F2 C21 1.341965
O3 C22 1.423843
O3 C16 1.349429
O4 C19 1.361853
O4 C24 1.370983
C5 H31 1.094077
C5 H30 1.095644
C5 C6 1.532753
C6 H32 1.096055
C6 C10 1.536676
C6 H33 1.092316
C7 C11 1.395427
C7 C12 1.399829
C8 H35 1.092054
C8 H36 1.091715
C8 H34 1.092025
C9 H37 1.091658
C9 H39 1.092022
C9 H38 1.091660
C10 H41 1.092666
C10 C13 1.502469
C10 H40 1.092453
C11 H42 1.084993
C11 C14 1.390274
C12 H43 1.084141
C12 C15 1.383193
C13 C17 1.394761
C13 C18 1.389855
C14 C16 1.392264
C14 H44 1.081673
C15 H45 1.083314
C15 C16 1.395074
C17 H46 1.082965
C17 C19 1.384980
C18 C20 1.389623
C18 H47 1.082369
C19 C21 1.391220
C20 H48 1.082362
C20 C21 1.375308
C22 C23 1.508144
C22 H50 1.094821
C22 H49 1.094062
C23 H52 1.090911
C23 H53 1.090240
C23 H51 1.089649
C24 C26 1.391104
C24 C25 1.388490
C25 H54 1.080897
C25 C27 1.389236
C26 C28 1.385727
C26 H55 1.082686
C27 C29 1.386161
C27 H56 1.082159
C28 H57 1.082056
C28 C29 1.389321
C29 H58 1.081661

Solvation input

CPCM Dielectric -0.02511042Eh

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 -1510.05198987 Eh
Nuclear Repulsion 3080.33391580 Eh
Electronic Energy -4590.38590567 Eh
One Electron Energy -8191.17927953 Eh
Two Electron Energy 3600.79337386 Eh
Potential Energy -3013.95936933 Eh
Kinetic Energy 1503.90737946 Eh
Virial Ratio 2.00408576
Dispersion correction -0.038406736 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.82300 15.88637 -0.93663
y 14.47830 -14.73805 -0.25976
z -4.97406 4.44167 -0.53239
μ [Debye] 2.81691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05198987 Eh
Final Single Point Energy -1510.0903966
CPCM Dielectric -0.02511042 Eh
Nuclear Repulsion 3080.3339158 Eh
Dispersion correction -0.038406736 Eh

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