Title: | ipconazole_RSR_CONF262_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208253 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H24ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C23 | 1.730645 |
O2 | C6 | 1.411617 |
O2 | H35 | 0.960176 |
N3 | C12 | 1.443578 |
N3 | C17 | 1.340620 |
N3 | N4 | 1.336704 |
N4 | C22 | 1.311428 |
N5 | C22 | 1.347788 |
N5 | C17 | 1.308032 |
C6 | C7 | 1.548267 |
C6 | C12 | 1.544381 |
C6 | C8 | 1.535682 |
C7 | C9 | 1.550992 |
C7 | C11 | 1.538190 |
C7 | H24 | 1.096964 |
C8 | C13 | 1.527507 |
C8 | C10 | 1.523533 |
C8 | H25 | 1.094532 |
C9 | C10 | 1.533256 |
C9 | H26 | 1.091939 |
C9 | H27 | 1.090274 |
C10 | H29 | 1.092179 |
C10 | H28 | 1.089717 |
C11 | C14 | 1.528865 |
C11 | C15 | 1.528782 |
C11 | H30 | 1.097950 |
C12 | H32 | 1.089944 |
C12 | H31 | 1.089097 |
C13 | C16 | 1.502782 |
C13 | H33 | 1.092966 |
C13 | H34 | 1.091478 |
C14 | H37 | 1.092442 |
C14 | H38 | 1.090776 |
C14 | H36 | 1.089007 |
C15 | H39 | 1.092154 |
C15 | H41 | 1.091327 |
C15 | H40 | 1.090758 |
C16 | C19 | 1.392732 |
C16 | C18 | 1.389780 |
C17 | H42 | 1.079281 |
C18 | C20 | 1.387132 |
C18 | H43 | 1.083488 |
C19 | C21 | 1.384760 |
C19 | H44 | 1.084043 |
C20 | C23 | 1.384157 |
C20 | H45 | 1.081315 |
C21 | C23 | 1.386345 |
C21 | H46 | 1.081373 |
C22 | H47 | 1.078628 |
Value | Units | |
---|---|---|
Total Energy | -1400.14058834 | Eh |
Nuclear Repulsion | 2119.14349068 | Eh |
Electronic Energy | -3519.28407902 | Eh |
One Electron Energy | -6122.32915457 | Eh |
Two Electron Energy | 2603.04507555 | Eh |
Potential Energy | -2795.39625153 | Eh |
Kinetic Energy | 1395.25566319 | Eh |
Virial Ratio | 2.00350110 | |
Dispersion correction | -0.027395835 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -45.42694 | 43.34593 | -2.08101 |
y | -7.74598 | 7.62542 | -0.12057 |
z | 3.83504 | -3.20634 | 0.62870 |
μ [Debye] | 5.53412 |
Total Energy | -1400.14058834 | Eh |
Nuclear Repulsion | 2119.14349068 | Eh |
Dispersion correction | -0.027395835 | Eh |