GENERAL INFO

Title: azaconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466182
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C12H12Cl2N3O2
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 1

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.733705
Cl2 C18 1.712991
O3 C11 1.425383
O3 C8 1.391276
O4 C8 1.393590
O4 C12 1.420664
N5 C9 1.452464
N5 N6 1.337666
N5 C17 1.326046
N6 C19 1.327436
N6 H31 1.013376
N7 C19 1.317371
N7 C17 1.321494
C8 C10 1.519260
C8 C9 1.531180
C9 H21 1.089555
C9 H20 1.088800
C10 C13 1.395483
C10 C14 1.391502
C11 H23 1.090514
C11 H22 1.091381
C11 C12 1.535660
C12 H25 1.092911
C12 H24 1.088693
C13 C15 1.383909
C14 C16 1.383090
C14 H26 1.081169
C15 C18 1.386508
C15 H27 1.080878
C16 H28 1.080657
C16 C18 1.385735
C17 H29 1.079106
C19 H30 1.079224

Total SCF energy

Value Units
Total Energy -1699.42755766 Eh
Nuclear Repulsion 1748.12786251 Eh
Electronic Energy -3447.55542017 Eh
One Electron Energy -5785.25082347 Eh
Two Electron Energy 2337.69540330 Eh
Potential Energy -3394.38469184 Eh
Kinetic Energy 1694.95713418 Eh
Virial Ratio 2.00263748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 18.48576 -14.65622 3.82954
y -10.12289 10.24063 0.11775
z -1.49055 1.43789 -0.05266
μ [Debye] 9.73944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1699.42755766 Eh
Dispersion correction -0.01698252 Eh
Final Single Point Energy -1699.44454018 Eh
Nuclear Repulsion 1748.12786251 Eh

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