GENERAL INFO

Title: Dimetridazole_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285371
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H8N3O2
Calculation type: Geometry optimization Minimum
Method: ( 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
C1 N11 1.449561
C1 N4 1.384425
C1 C2 1.348188
C2 N6 1.366104
C2 H5 1.076036
C3 C7 1.480910
C3 N6 1.338600
C3 N4 1.331439
N4 C14 1.469476
N6 H18 1.007941
C7 H8 1.090019
C7 H9 1.090018
C7 H10 1.087531
N11 O12 1.207378
N11 O13 1.202270
C14 H15 1.085190
C14 H16 1.085189
C14 H17 1.084824

Total SCF energy

Value Units
Total Energy -509.76790158 Eh
Nuclear Repulsion 551.02452275 Eh
Electronic Energy -1060.79242433 Eh
One Electron Energy -1771.32426149 Eh
Two Electron Energy 710.53183716 Eh
Potential Energy -1017.10423241 Eh
Kinetic Energy 507.33633083 Eh
Virial Ratio 2.00479282
Dispersion correction -0.005896007 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.79488 9.24446 -3.55042
y 3.33402 -3.98795 -0.65393
z 0.00016 -0.00021 -0.00005
μ [Debye] 9.17625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.76790158 Eh
Nuclear Repulsion 551.02452275 Eh
Zero point vibrational energy 0.14499398 Eh
Dispersion correction -0.005896007 Eh

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