GENERAL INFO

Title: chloridazon_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402925
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H8ClN3O
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 C10 1.715229
O2 C7 1.208684
N3 C6 1.426599
N3 C7 1.409099
N3 N4 1.322208
N4 C12 1.283201
N5 C11 1.351611
N5 H23 1.002828
N5 H22 1.004599
C6 C8 1.387895
C6 C9 1.387829
C7 C10 1.441856
C8 C13 1.385113
C8 H16 1.081314
C9 C14 1.385834
C9 H17 1.079255
C10 C11 1.364150
C11 C12 1.433441
C12 H18 1.083376
C13 C15 1.386368
C13 H19 1.081782
C14 C15 1.386548
C14 H20 1.081704
C15 H21 1.081784

Total SCF energy

Value Units
Total Energy -1085.60060771 Eh
Nuclear Repulsion 1039.95821101 Eh
Electronic Energy -2125.55881872 Eh
One Electron Energy -3549.38283752 Eh
Two Electron Energy 1423.82401880 Eh
Potential Energy -2168.01143705 Eh
Kinetic Energy 1082.41082934 Eh
Virial Ratio 2.00294692
Dispersion correction -0.008745646 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.20049 -13.01766 -0.81718
y -7.28025 5.52896 -1.75129
z -1.36576 1.20902 -0.15674
μ [Debye] 4.92832

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1085.60060771 Eh
Final Single Point Energy -1085.60935336
Nuclear Repulsion 1039.95821101 Eh
Dispersion correction -0.008745646 Eh

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