GENERAL INFO

Title: Dimetridazole_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285372
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 N4 1.451661
C1 N11 1.441478
C1 C2 1.328364
C2 N6 1.405892
C2 H5 1.079245
C3 N4 1.511797
C3 C7 1.475165
C3 N6 1.263842
N4 C14 1.512134
N4 H18 1.025141
C7 H8 1.091930
C7 H9 1.091059
C7 H10 1.086783
N11 O12 1.215651
N11 O13 1.197702
C14 H15 1.087063
C14 H17 1.086090
C14 H16 1.085223

Total SCF energy

Value Units
Total Energy -509.68933905 Eh
Nuclear Repulsion 548.75986287 Eh
Electronic Energy -1058.44920192 Eh
One Electron Energy -1766.21904528 Eh
Two Electron Energy 707.76984336 Eh
Potential Energy -1016.95713480 Eh
Kinetic Energy 507.26779575 Eh
Virial Ratio 2.00477370
Dispersion correction -0.006386837 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.54799 -8.98502 2.56297
y -5.31666 4.33518 -0.98148
z 1.20721 -1.20153 0.00568
μ [Debye] 6.97591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.68933905 Eh
Nuclear Repulsion 548.75986287 Eh
Zero point vibrational energy 0.14356357 Eh
Dispersion correction -0.006386837 Eh

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