GENERAL INFO

Title: chloroimidazopyrazine+1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319940
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 2
Charge -1

Bond distances

Atom1 Atom2 Distance
Cl1 C2 1.722132
C2 C5 1.357462
C2 N3 1.342621
N3 C4 1.300265
C4 C7 1.408304
C4 H11 1.083376
C5 N6 1.364506
C5 H12 1.078718
N6 C7 1.387227
N6 C10 1.357347
C7 N8 1.316205
N8 C9 1.343044
C9 C10 1.379297
C9 H13 1.078949
C10 H14 1.075940

Total SCF energy

Value Units
Total Energy -854.09367692 Eh
Nuclear Repulsion 559.45347830 Eh
Electronic Energy -1413.54715522 Eh
One Electron Energy -2293.23715938 Eh
Two Electron Energy 879.69000416 Eh
Potential Energy -1707.29176923 Eh
Kinetic Energy 853.19809231 Eh
Virial Ratio 2.00104968
MP2 Energy -855.00506153 Eh
Dispersion correction -0.011565209 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -9.92754 9.86729 -0.06025
y 0.47515 -2.05228 -1.57714
z 0.17090 -0.04642 0.12448
μ [Debye] 4.02415

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -854.09367692 Eh
Final Single Point Energy -855.01662674
Nuclear Repulsion 559.4534783 Eh
<S^2> 0.8 (expected value: 0.75)
MP2 Energy -855.00506153 Eh
Dispersion correction -0.011565209 Eh

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