GENERAL INFO

Title: Silafluofen_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444427
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 1.896705
Si1 C9 1.883549
Si1 C8 1.882609
Si1 C7 1.883690
F2 C21 1.340424
O3 C22 1.423145
O3 C16 1.349989
O4 C24 1.373221
O4 C19 1.368731
C5 H31 1.095597
C5 C6 1.529884
C5 H30 1.096315
C6 H33 1.093607
C6 H32 1.094824
C6 C10 1.533654
C7 C12 1.394072
C7 C11 1.400648
C8 H35 1.091618
C8 H36 1.092205
C8 H34 1.091915
C9 H39 1.091533
C9 H37 1.092522
C9 H38 1.092059
C10 H40 1.091745
C10 H41 1.092046
C10 C13 1.501884
C11 C14 1.383313
C11 H42 1.084855
C12 H43 1.084322
C12 C15 1.390169
C13 C18 1.393727
C13 C17 1.390822
C14 H44 1.083244
C14 C16 1.395707
C15 H45 1.081497
C15 C16 1.392270
C17 H46 1.084244
C17 C19 1.386457
C18 H47 1.082993
C18 C20 1.386642
C19 C21 1.384767
C20 H48 1.082421
C20 C21 1.379532
C22 C23 1.508426
C22 H49 1.094623
C22 H50 1.094711
C23 H51 1.090203
C23 H53 1.090234
C23 H52 1.089630
C24 C26 1.387893
C24 C25 1.389607
C25 C27 1.388350
C25 H54 1.082681
C26 H55 1.082739
C26 C28 1.386996
C27 C29 1.388306
C27 H56 1.082235
C28 C29 1.388613
C28 H57 1.082190
C29 H58 1.081700

Solvation input

CPCM Dielectric -0.02650698Eh

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 -1510.05330641 Eh
Nuclear Repulsion 2997.07346624 Eh
Electronic Energy -4507.12677265 Eh
One Electron Energy -8024.62904183 Eh
Two Electron Energy 3517.50226918 Eh
Potential Energy -3013.96494909 Eh
Kinetic Energy 1503.91164269 Eh
Virial Ratio 2.00408379
Dispersion correction -0.035084020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96520 16.42158 -1.54361
y 25.27049 -24.46227 0.80822
z 7.61943 -6.75029 0.86914
μ [Debye] 4.94924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05330641 Eh
Final Single Point Energy -1510.08839043
CPCM Dielectric -0.02650698 Eh
Nuclear Repulsion 2997.07346624 Eh
Dispersion correction -0.035084020 Eh

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