GENERAL INFO

Title: atrazine_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402966
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 1.737562
N2 C10 1.331131
N2 H16 1.010181
N2 C7 1.453235
N3 H25 1.008606
N3 C11 1.445680
N3 C12 1.332449
N4 C12 1.325914
N4 C10 1.334387
N5 C14 1.306408
N5 C10 1.347503
N6 C14 1.302132
N6 C12 1.354665
C7 C9 1.522516
C7 H15 1.088888
C7 C8 1.523519
C8 H19 1.090406
C8 H17 1.090479
C8 H18 1.092087
C9 H22 1.090313
C9 H20 1.090297
C9 H21 1.092236
C11 C13 1.520523
C11 H23 1.091263
C11 H24 1.087541
C13 H27 1.090517
C13 H26 1.091147
C13 H28 1.090360

Solvation input

CPCM Dielectric -0.01955663Eh

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 -1047.38780551 Eh
Nuclear Repulsion 1002.28677767 Eh
Electronic Energy -2049.67458317 Eh
One Electron Energy -3421.81452930 Eh
Two Electron Energy 1372.13994613 Eh
Potential Energy -2091.53799475 Eh
Kinetic Energy 1044.15018924 Eh
Virial Ratio 2.00310072
Dispersion correction -0.009748775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.18419 23.41735 -1.76684
y 10.19853 -8.79231 1.40622
z 1.27805 -1.40493 -0.12689
μ [Debye] 5.74877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.38780551 Eh
Final Single Point Energy -1047.39755428
CPCM Dielectric -0.01955663 Eh
Nuclear Repulsion 1002.28677767 Eh
Dispersion correction -0.009748775 Eh

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