GENERAL INFO

Title: azaconazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466199
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 1.732405
Cl2 C18 1.714388
O3 C11 1.420993
O3 C8 1.389513
O4 C12 1.419065
O4 C8 1.394432
N5 N6 1.339594
N5 C17 1.313124
N5 C9 1.453170
N6 C19 1.291137
N7 C19 1.363178
N7 C17 1.330672
N7 H31 1.010535
C8 C10 1.521378
C8 C9 1.531077
C9 H20 1.087487
C9 H21 1.088588
C10 C13 1.394858
C10 C14 1.391985
C11 H22 1.092035
C11 H23 1.090235
C11 C12 1.539037
C12 H24 1.089190
C12 H25 1.092712
C13 C15 1.384525
C14 C16 1.382941
C14 H26 1.081317
C15 H27 1.080809
C15 C18 1.385907
C16 H28 1.080632
C16 C18 1.385563
C17 H29 1.077553
C19 H30 1.077419

Total SCF energy

Value Units
Total Energy -1699.43885267 Eh
Nuclear Repulsion 1745.04042283 Eh
Electronic Energy -3444.47927550 Eh
One Electron Energy -5780.26132423 Eh
Two Electron Energy 2335.78204873 Eh
Potential Energy -3394.40861760 Eh
Kinetic Energy 1694.96976493 Eh
Virial Ratio 2.00263668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 21.89234 -16.19694 5.69539
y -4.85509 6.31064 1.45556
z 4.40259 -4.18121 0.22138
μ [Debye] 14.95241

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1699.43885267 Eh
Dispersion correction -0.01670223 Eh
Final Single Point Energy -1699.4555549 Eh
Nuclear Repulsion 1745.04042283 Eh

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