GENERAL INFO

Title: simazine_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402664
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 1.724879
N2 C9 1.338551
N2 H18 1.005344
N2 C7 1.444073
N3 H19 1.005734
N3 C10 1.336954
N3 C8 1.444467
N4 C9 1.328914
N4 C10 1.327942
N5 C13 1.308135
N5 C10 1.344009
N6 C9 1.343553
N6 C13 1.308755
C7 H14 1.090613
C7 C11 1.521782
C7 H15 1.089508
C8 H16 1.092897
C8 H17 1.092488
C8 C12 1.516856
C11 H20 1.090117
C11 H22 1.088880
C11 H21 1.090491
C12 H24 1.088665
C12 H23 1.090842
C12 H25 1.090730

Total SCF energy

Value Units
Total Energy -1008.04275644 Eh
Nuclear Repulsion 897.92188080 Eh
Electronic Energy -1905.96463724 Eh
One Electron Energy -3160.83925856 Eh
Two Electron Energy 1254.87462132 Eh
Potential Energy -2013.12892756 Eh
Kinetic Energy 1005.08617112 Eh
Virial Ratio 2.00294162
Dispersion correction -0.008464709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.78208 28.95507 -1.82702
y -1.65327 1.64375 -0.00952
z 1.13714 -1.20300 -0.06585
μ [Debye] 4.64699

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.04275644 Eh
Final Single Point Energy -1008.05122115
Nuclear Repulsion 897.9218808 Eh
Dispersion correction -0.008464709 Eh

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