GENERAL INFO

Title: RSX-r2SCAN_He+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499707
Program: Orca 6.1.0 - RELEASE
Author: Maiz Pastor, Pablo
Formula: He16
Calculation type: Single point
Method: DFT ( WR2SCAN )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -45.61164071143956 Eh
Nuclear Repulsion 9.75075767611033 Eh
Electronic Energy -55.36239838754990 Eh
One Electron Energy -79.15894843202000 Eh
Two Electron Energy 23.79655004447010 Eh
Potential Energy -90.66204008826148 Eh
Kinetic Energy 45.05039937682191 Eh
Virial Ratio 2.01245807678470

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000015400 -0.000015400
y -0.000000000 -0.000003664 -0.000003664
z 0.000000000 0.000000000 0.000000000
μ [Debye] 0.000040237

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -45.61164071 Eh
Final Single Point Energy -45.61164071 Eh
Nuclear Repulsion 9.75075768 Eh
<S^2> 0.751 (expected value: 0.75)

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