GENERAL INFO

Title: Si_1_R_1_1_R_1_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488396
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2Si
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 H3 1.495000
Si1 H2 1.495002

Total SCF energy

Value Units
Total Energy -289.28361462 Eh
Nuclear Repulsion 10.08794964 Eh
Electronic Energy -299.37156426 Eh
One Electron Energy -411.01854943 Eh
Two Electron Energy 111.64698517 Eh
Potential Energy -578.17521566 Eh
Kinetic Energy 288.89160104 Eh
Virial Ratio 2.00135696

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00000 0.00000 -0.00000
y 0.00158 -0.00180 -0.00023
z -0.00000 0.00000 0.00000
μ [Debye] 0.00057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -289.28361462 Eh
Dispersion correction -0.00042903 Eh
Final Single Point Energy -289.28193352 Eh
Nuclear Repulsion 10.08794964 Eh

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