GENERAL INFO

Title: S_1_R_1_1_R_1_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487412
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2S
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
S1 H3 1.406163
S1 H2 1.406164

Total SCF energy

Value Units
Total Energy -397.74948595 Eh
Nuclear Repulsion 12.29706947 Eh
Electronic Energy -410.04655542 Eh
One Electron Energy -561.20596204 Eh
Two Electron Energy 151.15940662 Eh
Potential Energy -795.12918752 Eh
Kinetic Energy 397.37970157 Eh
Virial Ratio 2.00093056

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00094 -0.00033 0.00061
y -1.66672 0.58304 -1.08368
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.75449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -397.74948595 Eh
Dispersion correction -0.00041652 Eh
Final Single Point Energy -397.74698902 Eh
Nuclear Repulsion 12.29706947 Eh

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