Title: | triadimenol_RS_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205716 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H18ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.727692 |
O2 | C8 | 1.402068 |
O2 | H32 | 0.961995 |
O3 | C9 | 1.396022 |
O3 | C14 | 1.361149 |
N4 | C9 | 1.447875 |
N4 | C13 | 1.343758 |
N4 | N5 | 1.339738 |
N5 | C15 | 1.309190 |
N6 | C15 | 1.349166 |
N6 | C13 | 1.307749 |
C7 | C8 | 1.549481 |
C7 | C12 | 1.533150 |
C7 | C11 | 1.531375 |
C7 | C10 | 1.530710 |
C8 | C9 | 1.536620 |
C8 | H21 | 1.095821 |
C9 | H22 | 1.093065 |
C10 | H23 | 1.092561 |
C10 | H24 | 1.091414 |
C10 | H25 | 1.090819 |
C11 | H26 | 1.092301 |
C11 | H28 | 1.091041 |
C11 | H27 | 1.088960 |
C12 | H30 | 1.091983 |
C12 | H29 | 1.091048 |
C12 | H31 | 1.089196 |
C13 | H33 | 1.077044 |
C14 | C16 | 1.391253 |
C14 | C17 | 1.388857 |
C15 | H34 | 1.078699 |
C16 | C18 | 1.381463 |
C16 | H35 | 1.082149 |
C17 | C19 | 1.388642 |
C17 | H36 | 1.081460 |
C18 | C20 | 1.387243 |
C18 | H37 | 1.081099 |
C19 | C20 | 1.382233 |
C19 | H38 | 1.081058 |
Value | Units | |
---|---|---|
Total Energy | -1319.30575857 | Eh |
Nuclear Repulsion | 1727.22111461 | Eh |
Electronic Energy | -3046.52687319 | Eh |
One Electron Energy | -5234.40407368 | Eh |
Two Electron Energy | 2187.87720050 | Eh |
Potential Energy | -2634.26031207 | Eh |
Kinetic Energy | 1314.95455350 | Eh |
Virial Ratio | 2.00330902 | |
Dispersion correction | -0.020185989 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.12804 | -33.58051 | 0.54753 |
y | -14.65443 | 13.28383 | -1.37061 |
z | 3.82069 | -3.64654 | 0.17414 |
μ [Debye] | 3.77752 |
Total Energy | -1319.30575857 | Eh |
Nuclear Repulsion | 1727.22111461 | Eh |
Dispersion correction | -0.020185989 | Eh |