GENERAL INFO

Title: Etaconazole_0e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285357
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 1.521799
C1 H24 1.091353
C1 H23 1.090152
C1 H22 1.089155
C2 C3 1.518125
C2 H25 1.094374
C2 H26 1.093231
C3 C4 1.522811
C3 O13 1.440515
C3 H27 1.091018
C4 O5 1.426556
C4 H29 1.093071
C4 H28 1.086726
O5 C6 1.396726
C6 C7 1.544978
C6 C14 1.537058
C6 O13 1.391217
C7 N8 1.456112
C7 H31 1.088145
C7 H30 1.085810
N8 N12 1.350625
N8 C9 1.313761
C9 N10 1.332132
C9 H32 1.077492
N10 C11 1.365072
N10 H37 1.007714
C11 N12 1.294526
C11 H33 1.076933
C14 C20 1.396152
C14 C15 1.394798
C15 C16 1.381451
C15 H34 1.081735
C16 C17 1.385719
C16 H35 1.080919
C17 Cl18 1.719813
C17 C19 1.383645
C19 C20 1.388080
C19 H36 1.080651
C20 Cl21 1.738968

Total SCF energy

Value Units
Total Energy -1778.07231535 Eh
Nuclear Repulsion 2080.91988845 Eh
Electronic Energy -3858.99220380 Eh
One Electron Energy -6554.21732981 Eh
Two Electron Energy 2695.22512601 Eh
Potential Energy -3550.43577703 Eh
Kinetic Energy 1772.36346168 Eh
Virial Ratio 2.00322104
Dispersion correction -0.022225461 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -30.57643 29.70193 -0.87450
y -7.30057 10.25806 2.95749
z -5.47433 3.98881 -1.48552
μ [Debye] 8.70107

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1778.07231535 Eh
Nuclear Repulsion 2080.91988845 Eh
Zero point vibrational energy 0.29607706 Eh
Dispersion correction -0.022225461 Eh

Report data Creative Commons License
This HTML file Creative Commons License