GENERAL INFO

Title: cyanazine_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402906
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H13ClN6
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 C16 1.729852
N2 C11 1.340182
N2 H17 1.009360
N2 C8 1.450493
N3 H26 1.007947
N3 C14 1.448969
N3 C13 1.328632
N4 C11 1.322344
N4 C13 1.331710
N5 C11 1.347041
N5 C16 1.308488
N6 C13 1.351345
N6 C16 1.304482
N7 C12 1.151606
C8 C9 1.530241
C8 C10 1.530484
C8 C12 1.474773
C9 H20 1.089505
C9 H18 1.087509
C9 H19 1.089635
C10 H21 1.087949
C10 H23 1.089296
C10 H22 1.090156
C14 C15 1.518038
C14 H24 1.088884
C14 H25 1.089071
C15 H28 1.090427
C15 H29 1.090414
C15 H27 1.090142

Solvation input

CPCM Dielectric -0.03350869Eh

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 -1139.62166080 Eh
Nuclear Repulsion 1219.75888928 Eh
Electronic Energy -2359.38055008 Eh
One Electron Energy -3979.29239287 Eh
Two Electron Energy 1619.91184279 Eh
Potential Energy -2275.67245028 Eh
Kinetic Energy 1136.05078947 Eh
Virial Ratio 2.00314323
Dispersion correction -0.013145562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.09311 -25.55884 1.53428
y -8.14956 8.34010 0.19054
z 7.69700 -6.10632 1.59068
μ [Debye] 5.63830

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1139.6216608 Eh
Final Single Point Energy -1139.63480637
CPCM Dielectric -0.03350869 Eh
Nuclear Repulsion 1219.75888928 Eh
Dispersion correction -0.013145562 Eh

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