GENERAL INFO

Title: Silafluofen_CONF301_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463829
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.880821
Si1 C9 1.881858
Si1 C7 1.883937
Si1 C5 1.888005
F2 C21 1.341554
O3 C22 1.424519
O3 C16 1.351452
O4 C19 1.366273
O4 C24 1.373243
C5 H30 1.093869
C5 H31 1.095556
C5 C6 1.535773
C6 C10 1.534628
C6 H33 1.095089
C6 H32 1.091892
C7 C12 1.394718
C7 C11 1.399972
C8 H34 1.091581
C8 H35 1.091881
C8 H36 1.091970
C9 H37 1.092063
C9 H38 1.091492
C9 H39 1.092894
C10 H40 1.092492
C10 C13 1.502696
C10 H41 1.092438
C11 C14 1.383119
C11 H42 1.084481
C12 H43 1.084248
C12 C15 1.390459
C13 C18 1.394080
C13 C17 1.390464
C14 C16 1.396097
C14 H44 1.083407
C15 H45 1.081580
C15 C16 1.392369
C17 H46 1.083670
C17 C19 1.388058
C18 H47 1.082980
C18 C20 1.386058
C19 C21 1.384970
C20 C21 1.379516
C20 H48 1.082389
C22 H50 1.093609
C22 C23 1.513498
C22 H49 1.089787
C23 H53 1.090457
C23 H51 1.090239
C23 H52 1.090051
C24 C25 1.389671
C24 C26 1.387773
C25 H54 1.082793
C25 C27 1.387939
C26 C28 1.387248
C26 H55 1.082603
C27 H56 1.082580
C27 C29 1.388496
C28 H57 1.082087
C28 C29 1.388359
C29 H58 1.081640

Solvation input

CPCM Dielectric -0.03020846Eh

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 -1510.05036405 Eh
Nuclear Repulsion 3007.01573739 Eh
Electronic Energy -4517.06610144 Eh
One Electron Energy -8044.74777647 Eh
Two Electron Energy 3527.68167504 Eh
Potential Energy -3013.95702271 Eh
Kinetic Energy 1503.90665867 Eh
Virial Ratio 2.00408516
Dispersion correction -0.035655194 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.43767 24.46939 -1.96827
y 15.49125 -15.38424 0.10701
z 4.55076 -4.23893 0.31183
μ [Debye] 5.07265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05036405 Eh
Final Single Point Energy -1510.08601924
CPCM Dielectric -0.03020846 Eh
Nuclear Repulsion 3007.01573739 Eh
Dispersion correction -0.035655194 Eh

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