GENERAL INFO

Title: H2_opt_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485699
Program: Orca 6.0.1 - RELEASE
Author: Nelson, David
Formula: H2
Calculation type: Single point
Method: DFT ( r2scan0 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance

Solvation input

CPCM Dielectric -0.00031649164995Eh

Parameters:
Epsilon 2.3741
Refrac 1.4961
Epsilon function type CPCM

Radii (Å):
H 1.2000

Total SCF energy

Value Units
Total Energy -1.17087400473784 Eh
Nuclear Repulsion 0.71364966717508 Eh
Electronic Energy -1.88490055197052 Eh
One Electron Energy -2.50717556383716 Eh
Two Electron Energy 0.62227501186664 Eh
Potential Energy -2.31052242962160 Eh
Kinetic Energy 1.13964842488377 Eh
Virial Ratio 2.02739930944691

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000006 -0.000000006
y -0.000000000 0.000000006 0.000000006
z 0.000000000 -0.000000001 -0.000000001
μ [Debye] 0.000000022

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1.170874 Eh
Dispersion correction -0.00001988 Eh
Final Single Point Energy -1.17089388 Eh
CPCM Dielectric -0.00031649 Eh
Nuclear Repulsion 0.71364967 Eh

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