Title: | zoxamide_CONF13_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/274227 |
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 | 1.788004 |
Cl2 | C18 | 1.729418 |
Cl3 | C19 | 1.729084 |
O4 | C10 | 1.200879 |
O5 | C12 | 1.216413 |
N6 | C7 | 1.450895 |
N6 | C12 | 1.350648 |
N6 | H26 | 1.005448 |
C7 | C8 | 1.543879 |
C7 | C10 | 1.537200 |
C7 | C9 | 1.534587 |
C8 | C11 | 1.521332 |
C8 | H22 | 1.090120 |
C8 | H21 | 1.089531 |
C9 | H25 | 1.090524 |
C9 | H24 | 1.089301 |
C9 | H23 | 1.088429 |
C10 | C13 | 1.523569 |
C11 | H28 | 1.090749 |
C11 | H27 | 1.089833 |
C11 | H29 | 1.089824 |
C12 | C14 | 1.494919 |
C13 | H30 | 1.089169 |
C13 | H31 | 1.087513 |
C14 | C15 | 1.388042 |
C14 | C16 | 1.385821 |
C15 | C19 | 1.382748 |
C15 | H32 | 1.081708 |
C16 | C18 | 1.383553 |
C16 | H33 | 1.080615 |
C17 | C20 | 1.495669 |
C17 | C18 | 1.396706 |
C17 | C19 | 1.395681 |
C20 | H35 | 1.090516 |
C20 | H36 | 1.090030 |
C20 | H34 | 1.084955 |
Value | Units | |
---|---|---|
Total Energy | -2129.06096411 | Eh |
Nuclear Repulsion | 1993.29980349 | Eh |
Electronic Energy | -4122.36076761 | Eh |
One Electron Energy | -6888.52824698 | Eh |
Two Electron Energy | 2766.16747938 | Eh |
Potential Energy | -4252.90377308 | Eh |
Kinetic Energy | 2123.84280897 | Eh |
Virial Ratio | 2.00245694 | |
Dispersion correction | -0.020697574 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -21.08309 | 21.68183 | 0.59874 |
y | 13.32180 | -13.53440 | -0.21259 |
z | 9.35150 | -8.17951 | 1.17198 |
μ [Debye] | 3.38854 |
Total Energy | -2129.06096411 | Eh |
Nuclear Repulsion | 1993.29980349 | Eh |
Dispersion correction | -0.020697574 | Eh |