Title: | triadimenol_RS_CONF20_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205714 |
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 | 1.728356 |
O2 | C8 | 1.404223 |
O2 | H32 | 0.958493 |
O3 | C9 | 1.388686 |
O3 | C14 | 1.359379 |
N4 | C9 | 1.449607 |
N4 | C13 | 1.341992 |
N4 | N5 | 1.338251 |
N5 | C15 | 1.310194 |
N6 | C15 | 1.348971 |
N6 | C13 | 1.308826 |
C7 | C8 | 1.547848 |
C7 | C12 | 1.534825 |
C7 | C10 | 1.530159 |
C7 | C11 | 1.529668 |
C8 | C9 | 1.528132 |
C8 | H21 | 1.102227 |
C9 | H22 | 1.094343 |
C10 | H23 | 1.093068 |
C10 | H24 | 1.091175 |
C10 | H25 | 1.090859 |
C11 | H26 | 1.091737 |
C11 | H27 | 1.089422 |
C11 | H28 | 1.088201 |
C12 | H31 | 1.093137 |
C12 | H29 | 1.091535 |
C12 | H30 | 1.090701 |
C13 | H33 | 1.077162 |
C14 | C16 | 1.391676 |
C14 | C17 | 1.389650 |
C15 | H34 | 1.078715 |
C16 | C18 | 1.381225 |
C16 | H35 | 1.082083 |
C17 | C19 | 1.388869 |
C17 | H36 | 1.081582 |
C18 | C20 | 1.387492 |
C18 | H37 | 1.081072 |
C19 | C20 | 1.381903 |
C19 | H38 | 1.081070 |
Value | Units | |
---|---|---|
Total Energy | -1319.30313095 | Eh |
Nuclear Repulsion | 1729.73770612 | Eh |
Electronic Energy | -3049.04083708 | Eh |
One Electron Energy | -5239.80928249 | Eh |
Two Electron Energy | 2190.76844541 | Eh |
Potential Energy | -2634.26834971 | Eh |
Kinetic Energy | 1314.96521875 | Eh |
Virial Ratio | 2.00329888 | |
Dispersion correction | -0.020126798 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.95851 | -33.61711 | 1.34140 |
y | -14.33420 | 13.24243 | -1.09176 |
z | 3.80208 | -3.52867 | 0.27340 |
μ [Debye] | 4.45072 |
Total Energy | -1319.30313095 | Eh |
Nuclear Repulsion | 1729.73770612 | Eh |
Dispersion correction | -0.020126798 | Eh |