Title: | triticonazole_E_CONF13_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205662 |
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 | 1.395729 |
O1 | H28 | 0.961145 |
N2 | C10 | 1.438452 |
N2 | C14 | 1.339038 |
N2 | N3 | 1.335917 |
N3 | C15 | 1.311664 |
N4 | C15 | 1.349236 |
N4 | C14 | 1.310775 |
C5 | C6 | 1.564186 |
C5 | C7 | 1.540669 |
C5 | C11 | 1.530638 |
C5 | C12 | 1.523840 |
C6 | C10 | 1.538396 |
C6 | C8 | 1.514571 |
C7 | C9 | 1.543901 |
C7 | H17 | 1.092235 |
C7 | H16 | 1.090846 |
C8 | C9 | 1.505290 |
C8 | C13 | 1.329295 |
C9 | H19 | 1.092940 |
C9 | H18 | 1.090121 |
C10 | H21 | 1.090655 |
C10 | H20 | 1.087988 |
C11 | H22 | 1.091799 |
C11 | H23 | 1.091136 |
C11 | H24 | 1.090807 |
C12 | H25 | 1.091372 |
C12 | H27 | 1.091362 |
C12 | H26 | 1.090862 |
C13 | C31 | 1.481329 |
C13 | H42 | 1.087839 |
C14 | H29 | 1.078198 |
C15 | H30 | 1.078855 |
C31 | C33 | 1.394683 |
C31 | C34 | 1.391027 |
C32 | Cl41 | 1.727881 |
C32 | C35 | 1.385593 |
C32 | C36 | 1.385574 |
C33 | C36 | 1.386826 |
C33 | H37 | 1.083593 |
C34 | C35 | 1.385168 |
C34 | H38 | 1.080260 |
C35 | H39 | 1.081166 |
C36 | H40 | 1.081228 |
Value | Units | |
---|---|---|
Total Energy | -1359.59302898 | Eh |
Nuclear Repulsion | 2010.22490965 | Eh |
Electronic Energy | -3369.81793863 | Eh |
One Electron Energy | -5851.31157424 | Eh |
Two Electron Energy | 2481.49363561 | Eh |
Potential Energy | -2714.58716391 | Eh |
Kinetic Energy | 1354.99413493 | Eh |
Virial Ratio | 2.00339403 | |
Dispersion correction | -0.026236498 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 37.28175 | -35.72506 | 1.55669 |
y | 3.00061 | -2.09955 | 0.90105 |
z | 1.17104 | -1.01134 | 0.15970 |
μ [Debye] | 4.58981 |
Total Energy | -1359.59302898 | Eh |
Nuclear Repulsion | 2010.22490965 | Eh |
Dispersion correction | -0.026236498 | Eh |