GENERAL INFO

Title: atrazine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402963
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 1.732770
N2 C10 1.332160
N2 H16 1.009862
N2 C7 1.455159
N3 C11 1.447850
N3 H25 1.007838
N3 C12 1.332590
N4 C10 1.334731
N4 C12 1.325858
N5 C10 1.347322
N5 C14 1.308455
N6 C12 1.355215
N6 C14 1.302441
C7 C9 1.522749
C7 C8 1.519626
C7 H15 1.089427
C8 H17 1.089927
C8 H19 1.089581
C8 H18 1.092186
C9 H21 1.092203
C9 H22 1.090723
C9 H20 1.090821
C11 H24 1.089176
C11 C13 1.518684
C11 H23 1.088865
C13 H26 1.090805
C13 H27 1.090132
C13 H28 1.090741

Solvation input

CPCM Dielectric -0.02236313Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.38002914 Eh
Nuclear Repulsion 1008.94295577 Eh
Electronic Energy -2056.32298492 Eh
One Electron Energy -3435.17663747 Eh
Two Electron Energy 1378.85365256 Eh
Potential Energy -2091.53536268 Eh
Kinetic Energy 1044.15533353 Eh
Virial Ratio 2.00308833
Dispersion correction -0.010065583 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.36962 23.60300 -1.76663
y 10.03422 -8.53920 1.49502
z -2.38798 2.41971 0.03172
μ [Debye] 5.88307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.38002914 Eh
Final Single Point Energy -1047.39009472
CPCM Dielectric -0.02236313 Eh
Nuclear Repulsion 1008.94295577 Eh
Dispersion correction -0.010065583 Eh

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