Title: | propiconazole_RR_CONF2_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207396 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.729170 |
Cl2 | C21 | 1.724174 |
O3 | C9 | 1.419899 |
O3 | C8 | 1.391585 |
O4 | C10 | 1.411432 |
O4 | C8 | 1.398635 |
N5 | C12 | 1.436606 |
N5 | C20 | 1.341870 |
N5 | N6 | 1.336642 |
N6 | C22 | 1.309494 |
N7 | C22 | 1.350323 |
N7 | C20 | 1.307717 |
C8 | C12 | 1.531686 |
C8 | C13 | 1.528193 |
C9 | C10 | 1.540518 |
C9 | C11 | 1.518423 |
C9 | H23 | 1.095118 |
C10 | H24 | 1.096802 |
C10 | H25 | 1.090356 |
C11 | C14 | 1.522525 |
C11 | H27 | 1.096485 |
C11 | H26 | 1.095250 |
C12 | H29 | 1.091055 |
C12 | H28 | 1.087334 |
C13 | C15 | 1.393252 |
C13 | C16 | 1.390833 |
C14 | C17 | 1.521498 |
C14 | H30 | 1.094454 |
C14 | H31 | 1.091201 |
C15 | C18 | 1.385855 |
C16 | C19 | 1.383795 |
C16 | H32 | 1.080927 |
C17 | H33 | 1.091416 |
C17 | H34 | 1.091050 |
C17 | H35 | 1.089786 |
C18 | C21 | 1.383333 |
C18 | H36 | 1.080531 |
C19 | C21 | 1.382984 |
C19 | H37 | 1.080590 |
C20 | H38 | 1.078679 |
C22 | H39 | 1.078529 |
Value | Units | |
---|---|---|
Total Energy | -1817.01842814 | Eh |
Nuclear Repulsion | 2226.38975873 | Eh |
Electronic Energy | -4043.40818687 | Eh |
One Electron Energy | -6918.14859691 | Eh |
Two Electron Energy | 2874.74041004 | Eh |
Potential Energy | -3628.94111450 | Eh |
Kinetic Energy | 1811.92268637 | Eh |
Virial Ratio | 2.00281234 | |
Dispersion correction | -0.023752054 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -27.17341 | 25.56379 | -1.60962 |
y | 10.16808 | -9.83578 | 0.33230 |
z | -8.98185 | 8.26813 | -0.71373 |
μ [Debye] | 4.55450 |
Total Energy | -1817.01842814 | Eh |
Nuclear Repulsion | 2226.38975873 | Eh |
Dispersion correction | -0.023752054 | Eh |