GENERAL INFO

Title: Si_4_R_1_4_R_1_4_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488694
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H6Si
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
Si1 H8 1.475539
Si1 C2 1.728729
C2 C3 1.438044
C2 C7 1.438113
C3 H9 1.083556
C3 C4 1.367575
C4 C5 1.404638
C4 H10 1.082386
C5 C6 1.404500
C5 H11 1.083945
C6 H12 1.082382
C6 C7 1.367646
C7 H13 1.083581

Total SCF energy

Value Units
Total Energy -519.99617898 Eh
Nuclear Repulsion 302.85071870 Eh
Electronic Energy -822.84689768 Eh
One Electron Energy -1290.40998921 Eh
Two Electron Energy 467.56309154 Eh
Potential Energy -1037.75891227 Eh
Kinetic Energy 517.76273329 Eh
Virial Ratio 2.00431365

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -2.94222 6.19244 3.25022
y -0.07000 0.14705 0.07704
z 0.15588 -0.33740 -0.18153
μ [Debye] 8.27660

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -519.99617898 Eh
Dispersion correction -0.00747174 Eh
Final Single Point Energy -519.98872114 Eh
Nuclear Repulsion 302.8507187 Eh

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