GENERAL INFO

Title: Si_4_R_1_4_R_1_4_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488695
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6Si
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
Si1 H8 1.475540
Si1 C2 1.728729
C2 C3 1.438043
C2 C7 1.438113
C3 H9 1.083556
C3 C4 1.367575
C4 C5 1.404639
C4 H10 1.082385
C5 C6 1.404499
C5 H11 1.083946
C6 H12 1.082383
C6 C7 1.367645
C7 H13 1.083580

Total SCF energy

Value Units
Total Energy -519.97330021 Eh
Nuclear Repulsion 302.86960344 Eh
Electronic Energy -822.84290365 Eh
One Electron Energy -1290.88994646 Eh
Two Electron Energy 468.04704280 Eh
Potential Energy -1039.05025914 Eh
Kinetic Energy 519.07695893 Eh
Virial Ratio 2.00172680
MP2 Energy -520.50225916 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.94222 6.21246 3.27024
y -0.07000 0.14753 0.07752
z 0.15588 -0.33817 -0.18229
μ [Debye] 8.32753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.97330021 Eh
Dispersion correction -0.01112432 Eh
Final Single Point Energy -520.51338349 Eh
Nuclear Repulsion 302.86960344 Eh
MP2 Energy -520.50225916 Eh

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