Title: | difenoconazole_RS_CONF119_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210031 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H17Cl2N3O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.732082 |
Cl2 | C27 | 1.726829 |
O3 | C10 | 1.420330 |
O3 | C9 | 1.397769 |
O4 | C12 | 1.409563 |
O4 | C9 | 1.392720 |
O5 | C22 | 1.366377 |
O5 | C19 | 1.357281 |
N6 | C11 | 1.435252 |
N6 | C20 | 1.341794 |
N6 | N7 | 1.335684 |
N7 | C21 | 1.310284 |
N8 | C21 | 1.350168 |
N8 | C20 | 1.306936 |
C9 | C11 | 1.535071 |
C9 | C13 | 1.527388 |
C10 | C12 | 1.534074 |
C10 | C14 | 1.514733 |
C10 | H28 | 1.094744 |
C11 | H29 | 1.089707 |
C11 | H30 | 1.089257 |
C12 | H32 | 1.096445 |
C12 | H31 | 1.090498 |
C13 | C15 | 1.393508 |
C13 | C16 | 1.391540 |
C14 | H33 | 1.090986 |
C14 | H35 | 1.090710 |
C14 | H34 | 1.089608 |
C15 | C17 | 1.384388 |
C16 | C18 | 1.383674 |
C16 | H36 | 1.081273 |
C17 | C19 | 1.387016 |
C17 | H37 | 1.081415 |
C18 | C19 | 1.387542 |
C18 | H38 | 1.081483 |
C20 | H39 | 1.079552 |
C21 | H40 | 1.078710 |
C22 | C23 | 1.388463 |
C22 | C24 | 1.385032 |
C23 | C25 | 1.384320 |
C23 | H41 | 1.082404 |
C24 | C26 | 1.386125 |
C24 | H42 | 1.081771 |
C25 | C27 | 1.386962 |
C25 | H43 | 1.081038 |
C26 | C27 | 1.385081 |
C26 | H44 | 1.080981 |
Value | Units | |
---|---|---|
Total Energy | -2044.66680055 | Eh |
Nuclear Repulsion | 2757.04112287 | Eh |
Electronic Energy | -4801.70792341 | Eh |
One Electron Energy | -8284.37766454 | Eh |
Two Electron Energy | 3482.66974113 | Eh |
Potential Energy | -4083.38688980 | Eh |
Kinetic Energy | 2038.72008926 | Eh |
Virial Ratio | 2.00291688 | |
Dispersion correction | -0.025254548 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 24.31978 | -23.87830 | 0.44148 |
y | 1.88976 | -0.56925 | 1.32051 |
z | 9.95170 | -9.55874 | 0.39295 |
μ [Debye] | 3.67732 |
Total Energy | -2044.66680055 | Eh |
Nuclear Repulsion | 2757.04112287 | Eh |
Dispersion correction | -0.025254548 | Eh |