GENERAL INFO

Title: /funcionais/lpno/SH opt_SH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101819
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: HS
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 H2 1.349478

Total SCF energy

Value Units
Total Energy -398.14527962 Eh
Nuclear Repulsion 6.27415805 Eh
Electronic Energy -404.41943767 Eh
One Electron Energy -567.92635307 Eh
Two Electron Energy 163.50691540 Eh
Potential Energy -796.26676372 Eh
Kinetic Energy 398.12148410 Eh
Virial Ratio 2.00005977

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -398.14527962 Eh
Nuclear Repulsion 6.27415805 Eh

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