GENERAL INFO

Title: cyanazine_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402911
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 1.719010
N2 C8 1.450710
N2 H17 1.006464
N2 C11 1.348522
N3 C13 1.336975
N3 C14 1.444409
N3 H26 1.005781
N4 C13 1.328161
N4 C11 1.328270
N5 C16 1.314798
N5 C11 1.333100
N6 C13 1.346658
N6 C16 1.303856
N7 C12 1.149073
C8 C12 1.477112
C8 C10 1.531456
C8 C9 1.532427
C9 H18 1.090312
C9 H20 1.090628
C9 H19 1.087628
C10 H22 1.085651
C10 H23 1.089655
C10 H21 1.089998
C14 H24 1.089256
C14 H25 1.090948
C14 C15 1.521761
C15 H27 1.090221
C15 H28 1.089170
C15 H29 1.090344

Total SCF energy

Value Units
Total Energy -1139.59821066 Eh
Nuclear Repulsion 1206.58949909 Eh
Electronic Energy -2346.18770975 Eh
One Electron Energy -3952.84334804 Eh
Two Electron Energy 1606.65563829 Eh
Potential Energy -2275.69626606 Eh
Kinetic Energy 1136.09805540 Eh
Virial Ratio 2.00308086
Dispersion correction -0.012035164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.27274 -18.31133 0.96141
y -12.38353 11.09946 -1.28407
z 11.13780 -9.19935 1.93845
μ [Debye] 6.39541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1139.59821066 Eh
Final Single Point Energy -1139.61024582
Nuclear Repulsion 1206.58949909 Eh
Dispersion correction -0.012035164 Eh

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