GENERAL INFO

Title: /ORCA_calculations HNCNH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/197988
Program: Orca 4.2.1 - RELEASE
Author: Haack, Alexander
Formula: CH2N2
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 N3 1.218921
C1 N2 1.218892
N2 H5 1.010236
N3 H4 1.010203

Total SCF energy

Value Units
Total Energy -148.77112223 Eh
Nuclear Repulsion 60.16862971 Eh
Electronic Energy -208.93975194 Eh
One Electron Energy -319.61185546 Eh
Two Electron Energy 110.67210352 Eh
Potential Energy -296.90297017 Eh
Kinetic Energy 148.13184794 Eh
Virial Ratio 2.00431558
Dispersion correction -0.003762154 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00032 0.00010 0.00042
y -0.98104 0.18845 -0.79259
z -0.03447 0.00639 -0.02809
μ [Debye] 2.01587

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -148.77112223 Eh
Nuclear Repulsion 60.16862971 Eh
Zero point vibrational energy 0.03269549 Eh
Dispersion correction -0.003762154 Eh

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