GENERAL INFO

Title: /bases/aug_cc_pvtz/H2O opt_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101845
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: H2O
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

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 0.961782
O1 H3 0.961782

Total SCF energy

Value Units
Total Energy -76.46606501 Eh
Nuclear Repulsion 9.12772207 Eh
Electronic Energy -85.59378708 Eh
One Electron Energy -122.93173056 Eh
Two Electron Energy 37.33794348 Eh
Potential Energy -152.47064227 Eh
Kinetic Energy 76.00457726 Eh
Virial Ratio 2.00607184

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00000 -0.00000
y 0.00000 0.00000 0.00000
z -0.97420 0.24566 -0.72854
μ [Debye] 1.85181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.46606501 Eh
Dispersion correction -0.00057384 Eh
Final Single Point Energy -76.46674248 Eh
Nuclear Repulsion 9.12772207 Eh
Zero point vibrational energy 0.02123801 Eh
Total enthalpy -76.44172484 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000325 Eh
Rotational entropy 0.00459204 Eh
Translational entropy 0.0164438 Eh
Final entropy 0.02103908 Eh
Final Gibbs free energy -76.46276392 Eh

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