GENERAL INFO

Title: Si_34_P_1_34_F_P_1_34_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488583
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8F2OSi
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 1.606999
Si2 C12 1.826444
Si2 C4 1.826582
Si2 F3 1.609599
C4 C5 1.394510
C4 C9 1.400895
C5 O10 1.355773
C5 C6 1.395023
C6 H17 1.081929
C6 C7 1.378640
C7 H18 1.081964
C7 C8 1.392892
C8 C9 1.378640
C8 H19 1.081176
C9 H20 1.083063
O10 C11 1.355855
C11 C16 1.395029
C11 C12 1.395103
C12 C13 1.400631
C13 C14 1.378410
C13 H21 1.083125
C14 C15 1.392911
C14 H22 1.081186
C15 H23 1.081978
C15 C16 1.378328
C16 H24 1.081892

Total SCF energy

Value Units
Total Energy -1024.60568287 Eh
Nuclear Repulsion 1178.58875180 Eh
Electronic Energy -2203.19443467 Eh
One Electron Energy -3749.93520939 Eh
Two Electron Energy 1546.74077471 Eh
Potential Energy -2047.15397226 Eh
Kinetic Energy 1022.54828940 Eh
Virial Ratio 2.00201203
MP2 Energy -1026.02262989 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.39778 0.36882 -0.02896
y 10.50703 -9.57146 0.93557
z 3.11760 -2.78917 0.32843
μ [Debye] 2.52137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1024.60568287 Eh
Dispersion correction -0.02388732 Eh
Final Single Point Energy -1026.04651722 Eh
Nuclear Repulsion 1178.5887518 Eh
MP2 Energy -1026.02262989 Eh

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