GENERAL INFO

Title: NO_ion_H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473929
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: H2NO2
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 1.066788
O3 H4 0.966212
O3 H5 0.966198

Total SCF energy

Value Units
Total Energy -206.11353445 Eh
Nuclear Repulsion 58.58877682 Eh
Electronic Energy -264.70231127 Eh
One Electron Energy -390.25967625 Eh
Two Electron Energy 125.55736498 Eh
Potential Energy -411.39925213 Eh
Kinetic Energy 205.28571768 Eh
Virial Ratio 2.00403251

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.71590 3.65555 -0.06035
y 0.19238 -0.22809 -0.03571
z 0.01748 0.44946 0.46694
μ [Debye] 1.20017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -206.11353445 Eh
Dispersion correction -0.00273341 Eh
Final Single Point Energy -206.1362351 Eh
Nuclear Repulsion 58.58877682 Eh
Zero point vibrational energy 0.03039241 Eh
Total enthalpy -206.07936501 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00366944 Eh
Rotational entropy 0.01051349 Eh
Translational entropy 0.01783236 Eh
Final entropy 0.03201529 Eh
Final Gibbs free energy -206.11135156 Eh

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