GENERAL INFO

Title: atrazine_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402962
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 1.732972
N2 C7 1.454696
N2 H16 1.009588
N2 C10 1.331589
N3 C12 1.332418
N3 C11 1.447783
N3 H25 1.007624
N4 C12 1.328902
N4 C10 1.329607
N5 C14 1.305387
N5 C10 1.353233
N6 C12 1.352149
N6 C14 1.305243
C7 H15 1.089390
C7 C9 1.522191
C7 C8 1.519158
C8 H18 1.092299
C8 H19 1.089912
C8 H17 1.089788
C9 H20 1.090606
C9 H22 1.090305
C9 H21 1.091425
C11 H23 1.088187
C11 H24 1.088475
C11 C13 1.517361
C13 H27 1.089732
C13 H26 1.090381
C13 H28 1.089246

Solvation input

CPCM Dielectric -0.02275592Eh

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 -1047.38043238 Eh
Nuclear Repulsion 1015.49788819 Eh
Electronic Energy -2062.87832057 Eh
One Electron Energy -3448.16097265 Eh
Two Electron Energy 1385.28265208 Eh
Potential Energy -2091.54917682 Eh
Kinetic Energy 1044.16874444 Eh
Virial Ratio 2.00307583
Dispersion correction -0.010575481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.10334 29.90704 -2.19630
y 12.56216 -11.27647 1.28569
z -1.52259 1.59286 0.07027
μ [Debye] 6.47119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.38043238 Eh
Final Single Point Energy -1047.39100786
CPCM Dielectric -0.02275592 Eh
Nuclear Repulsion 1015.49788819 Eh
Dispersion correction -0.010575481 Eh

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