Title: | triticonazole_E_CONF10_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205665 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C6 | 1.395828 |
O1 | H28 | 0.961119 |
N2 | C10 | 1.438581 |
N2 | C14 | 1.339133 |
N2 | N3 | 1.335862 |
N3 | C15 | 1.311469 |
N4 | C15 | 1.349408 |
N4 | C14 | 1.310743 |
C5 | C6 | 1.563833 |
C5 | C7 | 1.540843 |
C5 | C11 | 1.530704 |
C5 | C12 | 1.523679 |
C6 | C10 | 1.538513 |
C6 | C8 | 1.513908 |
C7 | C9 | 1.544216 |
C7 | H17 | 1.092258 |
C7 | H16 | 1.090921 |
C8 | C9 | 1.505254 |
C8 | C13 | 1.329212 |
C9 | H19 | 1.092932 |
C9 | H18 | 1.090081 |
C10 | H21 | 1.090705 |
C10 | H20 | 1.088203 |
C11 | H22 | 1.091859 |
C11 | H23 | 1.091114 |
C11 | H24 | 1.090838 |
C12 | H27 | 1.091418 |
C12 | H26 | 1.091297 |
C12 | H25 | 1.090830 |
C13 | C31 | 1.481559 |
C13 | H42 | 1.087794 |
C14 | H29 | 1.078118 |
C15 | H30 | 1.078787 |
C31 | C34 | 1.394474 |
C31 | C33 | 1.391331 |
C32 | Cl41 | 1.727778 |
C32 | C36 | 1.385841 |
C32 | C35 | 1.385323 |
C33 | C36 | 1.384941 |
C33 | H37 | 1.080328 |
C34 | C35 | 1.387023 |
C34 | H38 | 1.083584 |
C35 | H39 | 1.081230 |
C36 | H40 | 1.081155 |
Value | Units | |
---|---|---|
Total Energy | -1359.59295481 | Eh |
Nuclear Repulsion | 2009.73123587 | Eh |
Electronic Energy | -3369.32419068 | Eh |
One Electron Energy | -5850.32170597 | Eh |
Two Electron Energy | 2480.99751529 | Eh |
Potential Energy | -2714.58748853 | Eh |
Kinetic Energy | 1354.99453372 | Eh |
Virial Ratio | 2.00339368 | |
Dispersion correction | -0.026227822 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 37.20570 | -35.65836 | 1.54734 |
y | 3.02430 | -2.12897 | 0.89533 |
z | 1.61900 | -1.37538 | 0.24362 |
μ [Debye] | 4.58599 |
Total Energy | -1359.59295481 | Eh |
Nuclear Repulsion | 2009.73123587 | Eh |
Dispersion correction | -0.026227822 | Eh |