GENERAL INFO

Title: azaconazole_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465154
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 1.729265
Cl2 C18 1.712774
O3 C8 1.412717
O3 C11 1.432421
O4 C8 1.377915
O4 C12 1.417583
N5 C9 1.453755
N5 C17 1.326246
N5 N6 1.338200
N6 H31 1.016715
N6 C19 1.327893
N7 C19 1.316848
N7 C17 1.321444
C8 C9 1.537869
C8 C10 1.524324
C9 H20 1.087368
C9 H21 1.091194
C10 C13 1.396854
C10 C14 1.392542
C11 H23 1.091781
C11 H22 1.089842
C11 C12 1.523687
C12 H24 1.087896
C12 H25 1.094232
C13 C15 1.384893
C14 C16 1.383835
C14 H26 1.080681
C15 C18 1.385975
C15 H27 1.081039
C16 C18 1.385402
C16 H28 1.080749
C17 H29 1.079516
C19 H30 1.079233

Total SCF energy

Value Units
Total Energy -1699.42670567 Eh
Nuclear Repulsion 1780.59059949 Eh
Electronic Energy -3480.01730516 Eh
One Electron Energy -5849.73563497 Eh
Two Electron Energy 2369.71832981 Eh
Potential Energy -3394.37267480 Eh
Kinetic Energy 1694.94596913 Eh
Virial Ratio 2.00264359

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 15.74576 -12.46270 3.28306
y -15.08978 13.63527 -1.45451
z -1.27586 2.00531 0.72945
μ [Debye] 9.31360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1699.42670567 Eh
Dispersion correction -0.01772866 Eh
Final Single Point Energy -1699.44443433 Eh
Nuclear Repulsion 1780.59059949 Eh

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