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 ) |
Multiplicity | 1 |
Charge | 1 |
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 |
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 |
1 |
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 |
Total Energy | -1778.07231535 | Eh |
Nuclear Repulsion | 2080.91988845 | Eh |
Zero point vibrational energy | 0.29607706 | Eh |
Dispersion correction | -0.022225461 | Eh |