GENERAL INFO

Title: cyanazine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402914
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C16 1.721649
N2 C11 1.348251
N2 H17 1.006543
N2 C8 1.447377
N3 H26 1.005975
N3 C14 1.446506
N3 C13 1.334912
N4 C11 1.322287
N4 C13 1.332088
N5 C11 1.338961
N5 C16 1.311640
N6 C13 1.344325
N6 C16 1.306421
N7 C12 1.149142
C8 C9 1.531810
C8 C10 1.532364
C8 C12 1.477530
C9 H20 1.090018
C9 H18 1.086389
C9 H19 1.089695
C10 H21 1.087769
C10 H23 1.090003
C10 H22 1.090831
C14 C15 1.521140
C14 H25 1.090925
C14 H24 1.089237
C15 H29 1.090099
C15 H28 1.088586
C15 H27 1.090295

Total SCF energy

Value Units
Total Energy -1139.59988446 Eh
Nuclear Repulsion 1220.04095761 Eh
Electronic Energy -2359.64084207 Eh
One Electron Energy -3979.71625272 Eh
Two Electron Energy 1620.07541065 Eh
Potential Energy -2275.69678909 Eh
Kinetic Energy 1136.09690463 Eh
Virial Ratio 2.00308335
Dispersion correction -0.013117718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.88523 -25.83690 1.04833
y -7.53923 7.78236 0.24314
z 4.91009 -3.85111 1.05898
μ [Debye] 3.83765

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1139.59988446 Eh
Final Single Point Energy -1139.61300218
Nuclear Repulsion 1220.04095761 Eh
Dispersion correction -0.013117718 Eh

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