GENERAL INFO

Title: RSX-r2SCAN-QIDH_He+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499706
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 -45.32085868046091 Eh
Nuclear Repulsion 9.75075767611033 Eh
Electronic Energy -55.07161635657124 Eh
One Electron Energy -79.24227698074662 Eh
Two Electron Energy 24.17066062417538 Eh
Potential Energy -90.29721062366050 Eh
Kinetic Energy 44.97635194319960 Eh
Virial Ratio 2.00765973055566
MP2 Energy -45.52539604 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000141981 -0.000141981
y -0.000000000 -0.000128878 -0.000128878
z 0.000000000 -0.000000000 -0.000000000
μ [Debye] 0.000487389

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -45.32085868 Eh
Final Single Point Energy -45.52539604 Eh
Nuclear Repulsion 9.75075768 Eh
<S^2> 0.754 (expected value: 0.75)
MP2 Energy -45.52539604 Eh

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