GENERAL INFO

Title: atrazine_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402964
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 1.735114
N2 H16 1.010054
N2 C7 1.453041
N2 C10 1.331246
N3 C12 1.330581
N3 H25 1.008447
N3 C11 1.448693
N4 C12 1.328221
N4 C10 1.330070
N5 C10 1.351690
N5 C14 1.305437
N6 C12 1.351171
N6 C14 1.305225
C7 H15 1.088972
C7 C8 1.522671
C7 C9 1.522074
C8 H17 1.092267
C8 H18 1.090609
C8 H19 1.090670
C9 H22 1.090482
C9 H21 1.090538
C9 H20 1.092383
C11 C13 1.514477
C11 H24 1.092508
C11 H23 1.092661
C13 H27 1.089343
C13 H28 1.090916
C13 H26 1.090951

Solvation input

CPCM Dielectric -0.02003496Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1047.38883311 Eh
Nuclear Repulsion 1002.05950625 Eh
Electronic Energy -2049.44833936 Eh
One Electron Energy -3421.22891959 Eh
Two Electron Energy 1371.78058023 Eh
Potential Energy -2091.53981812 Eh
Kinetic Energy 1044.15098500 Eh
Virial Ratio 2.00310094
Dispersion correction -0.009760125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.98701 28.79565 -2.19136
y 13.49359 -12.26117 1.23241
z 0.27359 -0.26232 0.01127
μ [Debye] 6.39049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.38883311 Eh
Final Single Point Energy -1047.39859323
CPCM Dielectric -0.02003496 Eh
Nuclear Repulsion 1002.05950625 Eh
Dispersion correction -0.009760125 Eh

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