GENERAL INFO

Title: H_H2O_5_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261467
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: H11O5
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 1.016873
O1 H4 1.016696
O1 H2 1.004821
O5 H7 0.969492
O5 H6 0.960119
O8 H10 0.969581
O8 H9 0.960135
O11 H13 0.963087
O11 H12 0.962790
O14 H15 0.960481
O14 H16 0.960076

Total SCF energy

Value Units
Total Energy -382.80961453 Eh
Nuclear Repulsion 214.06350558 Eh
Electronic Energy -596.87312010 Eh
One Electron Energy -942.65118971 Eh
Two Electron Energy 345.77806960 Eh
Potential Energy -764.14793437 Eh
Kinetic Energy 381.33831985 Eh
Virial Ratio 2.00385824
Dispersion correction -0.009301504 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.04467 0.61557 -0.42910
y 0.21948 -0.12178 0.09770
z 0.53798 -0.29574 0.24224
μ [Debye] 1.27687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -382.80961453 Eh
Final Single Point Energy -382.81976166
Nuclear Repulsion 214.06350558 Eh
Zero point vibrational energy 0.13508188 Eh
Dispersion correction -0.009301504 Eh
Total enthalpy -382.66941241 Eh
Final Gibbs free energy -382.72198861 Eh

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