GENERAL INFO

Title: H_H2O_3_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261471
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: H7O3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 H3 1.037649
O1 H4 1.037478
O1 H2 0.964483
O5 H7 0.961850
O5 H6 0.961345
O8 H9 0.961882
O8 H10 0.961385

Total SCF energy

Value Units
Total Energy -229.80008153 Eh
Nuclear Repulsion 89.38726074 Eh
Electronic Energy -319.18734227 Eh
One Electron Energy -486.00690606 Eh
Two Electron Energy 166.81956379 Eh
Potential Energy -458.71007331 Eh
Kinetic Energy 228.90999178 Eh
Virial Ratio 2.00388838
Dispersion correction -0.004674667 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.31190 0.11604 0.42793
y -0.11176 -0.00502 -0.11678
z 0.44860 -0.21084 0.23776
μ [Debye] 1.27925

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -229.80008153 Eh
Final Single Point Energy -229.8075445
Nuclear Repulsion 89.38726074 Eh
Zero point vibrational energy 0.08334021 Eh
Dispersion correction -0.004674667 Eh
Total enthalpy -229.71436721 Eh
Final Gibbs free energy -229.75150824 Eh

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