GENERAL INFO

Title: h2o_test
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116299
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: H2O
Calculation type: Geometry optimization
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H2 0.963998
O1 H3 0.963826

Total SCF energy

Value Units
Total Energy -76.40659938 Eh
Nuclear Repulsion 9.15711600 Eh
Electronic Energy -85.56371538 Eh
One Electron Energy -122.93816417 Eh
Two Electron Energy 37.37444879 Eh
Potential Energy -152.66567687 Eh
Kinetic Energy 76.25907749 Eh
Virial Ratio 2.00193448

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.55058 -0.01610 0.53448
y 0.77879 -0.02560 0.75320
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.34752

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.40659938 Eh
Final Single Point Energy -76.4067608 Eh
Nuclear Repulsion 9.157116 Eh

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