Title: | zoxamide_CONF11_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/274228 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H16Cl3NO2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C13 | 1.793654 |
Cl2 | C18 | 1.731155 |
Cl3 | C19 | 1.727948 |
O4 | C10 | 1.199997 |
O5 | C12 | 1.217936 |
N6 | C7 | 1.459970 |
N6 | C12 | 1.348239 |
N6 | H26 | 1.006894 |
C7 | C10 | 1.551300 |
C7 | C8 | 1.538626 |
C7 | C9 | 1.527006 |
C8 | C11 | 1.520284 |
C8 | H21 | 1.095504 |
C8 | H22 | 1.092714 |
C9 | H25 | 1.090487 |
C9 | H23 | 1.089043 |
C9 | H24 | 1.088830 |
C10 | C13 | 1.516904 |
C11 | H29 | 1.089556 |
C11 | H27 | 1.089324 |
C11 | H28 | 1.088751 |
C12 | C14 | 1.492432 |
C13 | H31 | 1.086985 |
C13 | H30 | 1.084367 |
C14 | C15 | 1.387463 |
C14 | C16 | 1.386632 |
C15 | C19 | 1.380668 |
C15 | H32 | 1.080941 |
C16 | C18 | 1.385997 |
C16 | H33 | 1.081698 |
C17 | C20 | 1.495624 |
C17 | C19 | 1.398734 |
C17 | C18 | 1.394376 |
C20 | H34 | 1.090221 |
C20 | H35 | 1.090176 |
C20 | H36 | 1.084991 |
Value | Units | |
---|---|---|
Total Energy | -2129.06119663 | Eh |
Nuclear Repulsion | 1941.52972831 | Eh |
Electronic Energy | -4070.59092494 | Eh |
One Electron Energy | -6785.16887586 | Eh |
Two Electron Energy | 2714.57795092 | Eh |
Potential Energy | -4252.89306284 | Eh |
Kinetic Energy | 2123.83186621 | Eh |
Virial Ratio | 2.00246221 | |
Dispersion correction | -0.019859398 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -19.72943 | 20.29600 | 0.56657 |
y | -6.09892 | 5.20306 | -0.89586 |
z | 10.37797 | -9.42382 | 0.95416 |
μ [Debye] | 3.62504 |
Total Energy | -2129.06119663 | Eh |
Nuclear Repulsion | 1941.52972831 | Eh |
Dispersion correction | -0.019859398 | Eh |