GENERAL INFO

Title: chloroimidazopyrazine-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319942
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C6H4ClN3
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Cl1 C2 1.722283
C2 C5 1.357732
C2 N3 1.342549
N3 C4 1.300195
C4 C7 1.408227
C4 H11 1.083383
C5 N6 1.364604
C5 H12 1.078713
N6 C7 1.387434
N6 C10 1.357370
C7 N8 1.316326
N8 C9 1.342683
C9 C10 1.379448
C9 H13 1.078955
C10 H14 1.076012

Total SCF energy

Value Units
Total Energy -853.26625704 Eh
Nuclear Repulsion 559.42437485 Eh
Electronic Energy -1412.69063189 Eh
One Electron Energy -2247.79151413 Eh
Two Electron Energy 835.10088223 Eh
Potential Energy -1705.47325110 Eh
Kinetic Energy 852.20699406 Eh
Virial Ratio 2.00124296
MP2 Energy -854.14665603 Eh
Dispersion correction -0.011564462 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -9.83218 7.48477 -2.34741
y 1.45833 -2.57179 -1.11346
z 0.28139 -0.22151 0.05988
μ [Debye] 6.60560

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -853.26625704 Eh
Final Single Point Energy -854.1582205
Nuclear Repulsion 559.42437485 Eh
MP2 Energy -854.14665603 Eh
Dispersion correction -0.011564462 Eh

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