GENERAL INFO

Title: simazine_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402663
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H12ClN5
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 C13 1.725531
N2 C7 1.445515
N2 H18 1.005177
N2 C9 1.338507
N3 C10 1.337209
N3 H19 1.005793
N3 C8 1.444365
N4 C10 1.325171
N4 C9 1.332912
N5 C13 1.304828
N5 C10 1.347679
N6 C9 1.339996
N6 C13 1.311450
C7 H15 1.089011
C7 C11 1.521525
C7 H14 1.090985
C8 H17 1.092590
C8 C12 1.517259
C8 H16 1.092678
C11 H21 1.090787
C11 H20 1.089365
C11 H22 1.090299
C12 H25 1.088778
C12 H23 1.090878
C12 H24 1.090851

Total SCF energy

Value Units
Total Energy -1008.04286498 Eh
Nuclear Repulsion 893.70317722 Eh
Electronic Energy -1901.74604220 Eh
One Electron Energy -3152.48574971 Eh
Two Electron Energy 1250.73970751 Eh
Potential Energy -2013.12217572 Eh
Kinetic Energy 1005.07931074 Eh
Virial Ratio 2.00294858
Dispersion correction -0.008155031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.17904 20.57845 -1.60058
y -2.46358 2.15369 -0.30989
z 1.44818 -1.19157 0.25661
μ [Debye] 4.19493

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.04286498 Eh
Final Single Point Energy -1008.05102001
Nuclear Repulsion 893.70317722 Eh
Dispersion correction -0.008155031 Eh

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