GENERAL INFO

Title: azaconazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466193
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 1.738242
Cl2 C18 1.714235
O3 C11 1.421417
O3 C8 1.386105
O4 C12 1.422353
O4 C8 1.388679
N5 N6 1.339786
N5 C9 1.452717
N5 C17 1.313250
N6 C19 1.291605
N7 C17 1.328591
N7 H31 1.010305
N7 C19 1.361838
C8 C10 1.529270
C8 C9 1.534950
C9 H21 1.087688
C9 H20 1.089992
C10 C13 1.393271
C10 C14 1.395083
C11 H23 1.088840
C11 C12 1.540343
C11 H22 1.092455
C12 H24 1.089226
C12 H25 1.092435
C13 C15 1.386658
C14 C16 1.381033
C14 H26 1.081559
C15 H27 1.080795
C15 C18 1.383971
C16 H28 1.080698
C16 C18 1.385700
C17 H29 1.077155
C19 H30 1.077194

Total SCF energy

Value Units
Total Energy -1699.43597760 Eh
Nuclear Repulsion 1803.51742607 Eh
Electronic Energy -3502.95340367 Eh
One Electron Energy -5896.80089089 Eh
Two Electron Energy 2393.84748722 Eh
Potential Energy -3394.41146838 Eh
Kinetic Energy 1694.97549078 Eh
Virial Ratio 2.00263159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 16.16081 -12.27469 3.88612
y -9.73885 11.48104 1.74219
z 4.08565 -3.87288 0.21276
μ [Debye] 10.83845

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1699.4359776 Eh
Dispersion correction -0.01819096 Eh
Final Single Point Energy -1699.45416856 Eh
Nuclear Repulsion 1803.51742607 Eh

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