GENERAL INFO

Title: 23_OH_67CLQUINOXALINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286207
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H5Cl2N2O2
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 Cl13 1.705714
C1 C6 1.417980
C1 C2 1.372804
C2 C3 1.399115
C2 H7 1.080776
C3 C4 1.401551
C3 N19 1.368676
C4 C5 1.390635
C4 N18 1.386346
C5 C6 1.375691
C5 H8 1.082110
C6 Cl12 1.703813
C9 C10 1.441877
C9 N18 1.311459
C9 O14 1.299918
C10 O16 1.330184
C10 N19 1.277612
H11 N18 1.014167
O14 H15 0.967681
O16 H17 0.964402

Total SCF energy

Value Units
Total Energy -1488.05559204 Eh
Nuclear Repulsion 1046.32846403 Eh
Electronic Energy -2534.38405607 Eh
One Electron Energy -4104.07358219 Eh
Two Electron Energy 1569.68952612 Eh
Potential Energy -2972.04674384 Eh
Kinetic Energy 1483.99115180 Eh
Virial Ratio 2.00273886
Dispersion correction -0.007274676 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -17.91597 14.13677 -3.77920
y -0.84152 0.13024 -0.71127
z 0.00000 -0.00000 -0.00000
μ [Debye] 9.77461

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1488.05559204 Eh
Nuclear Repulsion 1046.32846403 Eh
Zero point vibrational energy 0.12869425 Eh
Dispersion correction -0.007274676 Eh

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