GENERAL INFO

Title: Si_6_R_1_6_R_1_6_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488718
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10Si
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 2

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.746473
C1 C13 1.424742
C1 C9 1.424729
Si2 C3 1.746452
C3 C4 1.424812
C3 C8 1.424741
C4 C5 1.372447
C4 H14 1.083111
C5 C6 1.398418
C5 H15 1.081469
C6 C7 1.398482
C6 H16 1.082848
C7 C8 1.372437
C7 H17 1.081466
C8 H18 1.083078
C9 C10 1.372497
C9 H19 1.083124
C10 C11 1.398420
C10 H20 1.081461
C11 C12 1.398401
C11 H21 1.082855
C12 C13 1.372403
C12 H22 1.081460
C13 H23 1.083082

Total SCF energy

Value Units
Total Energy -750.65002694 Eh
Nuclear Repulsion 728.53891960 Eh
Electronic Energy -1479.18894654 Eh
One Electron Energy -2438.84887260 Eh
Two Electron Energy 959.65992605 Eh
Potential Energy -1497.15978273 Eh
Kinetic Energy 746.50975579 Eh
Virial Ratio 2.00554617

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00057 -0.00070 -0.00013
y -0.01254 0.01296 0.00042
z -0.01011 0.00787 -0.00225
μ [Debye] 0.00582

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -750.65002694 Eh
Dispersion correction -0.01509431 Eh
Final Single Point Energy -750.63717916 Eh
Nuclear Repulsion 728.5389196 Eh

Report data Creative Commons License
This HTML file Creative Commons License