GENERAL INFO

Title: Se_1_R_1_1_R_1_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487905
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2Se
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Se1 H3 1.511946
Se1 H2 1.511937

Total SCF energy

Value Units
Total Energy -2400.92825820 Eh
Nuclear Repulsion 24.04127123 Eh
Electronic Energy -2424.96952942 Eh
One Electron Energy -3366.52579865 Eh
Two Electron Energy 941.55626923 Eh
Potential Energy -4800.23572489 Eh
Kinetic Energy 2399.30746669 Eh
Virial Ratio 2.00067552
MP2 Energy -2401.17352823 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00649 -0.00355 0.00294
y -2.17196 1.18779 -0.98418
z 0.00000 0.00000 0.00000
μ [Debye] 2.50159

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2400.9282582 Eh
Dispersion correction -0.00072111 Eh
Final Single Point Energy -2401.17424934 Eh
Nuclear Repulsion 24.04127123 Eh
MP2 Energy -2401.17352823 Eh

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