GENERAL INFO

Title: atrazine_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402968
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H14ClN5
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 C14 1.724454
N2 C7 1.450030
N2 H16 1.007044
N2 C10 1.338214
N3 C12 1.337238
N3 C11 1.444377
N3 H25 1.005778
N4 C12 1.328000
N4 C10 1.329181
N5 C14 1.308470
N5 C10 1.343921
N6 C12 1.344173
N6 C14 1.308334
C7 C8 1.525037
C7 H15 1.091028
C7 C9 1.521218
C8 H18 1.089365
C8 H19 1.090835
C8 H17 1.091569
C9 H20 1.092788
C9 H21 1.089874
C9 H22 1.089464
C11 C13 1.516846
C11 H24 1.093511
C11 H23 1.091849
C13 H27 1.088745
C13 H28 1.091032
C13 H26 1.090570

Total SCF energy

Value Units
Total Energy -1047.36324512 Eh
Nuclear Repulsion 1006.39331158 Eh
Electronic Energy -2053.75655670 Eh
One Electron Energy -3429.56999508 Eh
Two Electron Energy 1375.81343838 Eh
Potential Energy -2091.55354962 Eh
Kinetic Energy 1044.19030450 Eh
Virial Ratio 2.00303866
Dispersion correction -0.009974723 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.81153 29.19237 -1.61916
y 13.73629 -12.78939 0.94690
z 0.73632 -0.72425 0.01207
μ [Debye] 4.76777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.36324512 Eh
Final Single Point Energy -1047.37321984
Nuclear Repulsion 1006.39331158 Eh
Dispersion correction -0.009974723 Eh

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