GENERAL INFO

Title: Si_6_P_1_6_F_P_1_6_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488712
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 Si2 1.611215
Si2 F9 1.611952
Si2 C10 1.850204
Si2 C3 1.849601
C3 C8 1.396229
C3 C4 1.396315
C4 C5 1.386417
C4 H16 1.084089
C5 C6 1.387022
C5 H17 1.082007
C6 H18 1.082233
C6 C7 1.387477
C7 C8 1.386230
C7 H19 1.082053
C8 H20 1.082828
C10 C11 1.396775
C10 C15 1.395957
C11 C12 1.385890
C11 H21 1.084226
C12 C13 1.387364
C12 H22 1.082005
C13 C14 1.387015
C13 H23 1.082278
C14 H24 1.082122
C14 C15 1.386706
C15 H25 1.082637

Total SCF energy

Value Units
Total Energy -950.88915246 Eh
Nuclear Repulsion 1036.99110692 Eh
Electronic Energy -1987.88025938 Eh
One Electron Energy -3365.43439800 Eh
Two Electron Energy 1377.55413863 Eh
Potential Energy -1896.19380133 Eh
Kinetic Energy 945.30464887 Eh
Virial Ratio 2.00590762

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82030 0.76105 -0.05925
y 8.09316 -7.39596 0.69720
z -10.25964 9.37729 -0.88235
μ [Debye] 2.86237

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -950.88915246 Eh
Dispersion correction -0.01705012 Eh
Final Single Point Energy -950.87145033 Eh
Nuclear Repulsion 1036.99110692 Eh

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