GENERAL INFO

Title: Etaconazole_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285358
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H16Cl2N3O2
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.522598
C1 H24 1.091138
C1 H23 1.090154
C1 H22 1.088808
C2 C3 1.508978
C2 H25 1.093060
C2 H26 1.092949
C3 C4 1.526742
C3 O13 1.437276
C3 H27 1.096583
C4 O5 1.433458
C4 H28 1.090947
C4 H29 1.088693
O5 C6 1.403168
C6 C14 1.538447
C6 C7 1.537323
C6 O13 1.383729
C7 N8 1.456497
C7 H31 1.088546
C7 H30 1.087082
N8 N12 1.344857
N8 C9 1.328056
C9 N10 1.326911
C9 H32 1.078665
N10 C11 1.320780
C11 N12 1.330785
C11 H33 1.078839
N12 H37 1.010032
C14 C20 1.396840
C14 C15 1.395691
C15 C16 1.381188
C15 H34 1.081618
C16 C17 1.386460
C16 H35 1.080919
C17 Cl18 1.718301
C17 C19 1.383850
C19 C20 1.388369
C19 H36 1.080713
C20 Cl21 1.736981

Total SCF energy

Value Units
Total Energy -1778.06058169 Eh
Nuclear Repulsion 2084.74806090 Eh
Electronic Energy -3862.80864259 Eh
One Electron Energy -6560.75934354 Eh
Two Electron Energy 2697.95070095 Eh
Potential Energy -3550.41945077 Eh
Kinetic Energy 1772.35886908 Eh
Virial Ratio 2.00321702
Dispersion correction -0.022447613 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -26.94913 25.96225 -0.98688
y -9.38995 11.08812 1.69817
z -4.50129 2.77842 -1.72287
μ [Debye] 6.64084

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1778.06058169 Eh
Nuclear Repulsion 2084.7480609 Eh
Zero point vibrational energy 0.29567147 Eh
Dispersion correction -0.022447613 Eh

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