GENERAL INFO

Title: Si_33_R_1_33_R_1_33_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488577
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8Si
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 2

Bond distances

Atom1 Atom2 Distance
C1 Si13 1.949872
C1 C6 1.468168
C1 C2 1.366245
C2 H14 1.083221
C2 C3 1.412348
C3 H15 1.085020
C3 C4 1.419991
C4 H16 1.081942
C4 C5 1.360934
C5 C6 1.440298
C5 H17 1.081807
C6 C7 1.383963
C7 C12 1.468442
C7 C8 1.440246
C8 C9 1.360908
C8 H18 1.081857
C9 H19 1.081963
C9 C10 1.420158
C10 H20 1.085047
C10 C11 1.412405
C11 C12 1.366298
C11 H21 1.083197
C12 Si13 1.950070

Total SCF energy

Value Units
Total Energy -749.23440406 Eh
Nuclear Repulsion 752.34424985 Eh
Electronic Energy -1501.57865391 Eh
One Electron Energy -2485.64398309 Eh
Two Electron Energy 984.06532918 Eh
Potential Energy -1497.00292514 Eh
Kinetic Energy 747.76852107 Eh
Virial Ratio 2.00196034
MP2 Energy -750.23105648 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 1.27535 -1.04470 0.23065
y 6.26712 -5.12966 1.13746
z 1.35921 -1.11893 0.24028
μ [Debye] 3.01258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -749.23440406 Eh
Dispersion correction -0.02251927 Eh
Final Single Point Energy -750.25357575 Eh
Nuclear Repulsion 752.34424985 Eh
MP2 Energy -750.23105648 Eh

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