GENERAL INFO

Title: Si_6_P_1_6_F_P_1_6_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488713
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10F2Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.611216
Si2 F9 1.611951
Si2 C10 1.850204
Si2 C3 1.849602
C3 C8 1.396229
C3 C4 1.396315
C4 C5 1.386417
C4 H16 1.084089
C5 C6 1.387022
C5 H17 1.082006
C6 H18 1.082233
C6 C7 1.387476
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 1.084225
C12 C13 1.387365
C12 H22 1.082005
C13 C14 1.387014
C13 H23 1.082278
C14 H24 1.082122
C14 C15 1.386706
C15 H25 1.082637

Total SCF energy

Value Units
Total Energy -950.72034079 Eh
Nuclear Repulsion 1037.26098723 Eh
Electronic Energy -1987.98132802 Eh
One Electron Energy -3366.24995031 Eh
Two Electron Energy 1378.26862230 Eh
Potential Energy -1899.48931230 Eh
Kinetic Energy 948.76897151 Eh
Virial Ratio 2.00205674
MP2 Energy -952.0284457 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.82030 0.75709 -0.06321
y 8.09316 -7.35073 0.74243
z -10.25964 9.32120 -0.93844
μ [Debye] 3.04579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -950.72034079 Eh
Dispersion correction -0.02309168 Eh
Final Single Point Energy -952.05153738 Eh
Nuclear Repulsion 1037.26098723 Eh
MP2 Energy -952.0284457 Eh

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