GENERAL INFO

Title: NO_ion_2H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473930
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: H4NO3
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
N1 O2 1.077312
O3 H4 0.965879
O3 H5 1.002789
O6 H7 0.961092
O6 H8 0.961535

Total SCF energy

Value Units
Total Energy -282.56647864 Eh
Nuclear Repulsion 109.26866600 Eh
Electronic Energy -391.83514464 Eh
One Electron Energy -595.57695307 Eh
Two Electron Energy 203.74180842 Eh
Potential Energy -563.59807341 Eh
Kinetic Energy 281.03159477 Eh
Virial Ratio 2.00546161

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.83665 6.68463 -0.15202
y -1.36201 1.63890 0.27689
z -1.48199 1.82430 0.34231
μ [Debye] 1.18391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -282.56647864 Eh
Dispersion correction -0.00465767 Eh
Final Single Point Energy -282.64386271 Eh
Nuclear Repulsion 109.268666 Eh
Zero point vibrational energy 0.05533279 Eh
Total enthalpy -282.51101449 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00852919 Eh
Rotational entropy 0.01209777 Eh
Translational entropy 0.01828353 Eh
Final entropy 0.03891049 Eh
Final Gibbs free energy -282.54610515 Eh

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