Title: | propiconazole_RR_CONF21_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207394 |
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 | 1.729265 |
Cl2 | C21 | 1.724410 |
O3 | C9 | 1.421068 |
O3 | C8 | 1.398083 |
O4 | C10 | 1.410685 |
O4 | C8 | 1.398402 |
N5 | C12 | 1.436946 |
N5 | C20 | 1.342031 |
N5 | N6 | 1.336474 |
N6 | C22 | 1.309595 |
N7 | C22 | 1.350160 |
N7 | C20 | 1.307646 |
C8 | C12 | 1.533457 |
C8 | C13 | 1.526548 |
C9 | C10 | 1.528214 |
C9 | C11 | 1.520867 |
C9 | H23 | 1.096970 |
C10 | H24 | 1.096622 |
C10 | H25 | 1.089850 |
C11 | C14 | 1.524220 |
C11 | H26 | 1.096379 |
C11 | H27 | 1.093380 |
C12 | H29 | 1.091225 |
C12 | H28 | 1.087370 |
C13 | C15 | 1.392634 |
C13 | C16 | 1.390705 |
C14 | C17 | 1.522198 |
C14 | H31 | 1.093304 |
C14 | H30 | 1.090475 |
C15 | C18 | 1.385748 |
C16 | C19 | 1.383742 |
C16 | H32 | 1.080855 |
C17 | H33 | 1.091373 |
C17 | H35 | 1.091209 |
C17 | H34 | 1.089702 |
C18 | C21 | 1.383283 |
C18 | H36 | 1.080528 |
C19 | C21 | 1.382945 |
C19 | H37 | 1.080610 |
C20 | H38 | 1.078625 |
C22 | H39 | 1.078528 |
Value | Units | |
---|---|---|
Total Energy | -1817.01680472 | Eh |
Nuclear Repulsion | 2231.61874488 | Eh |
Electronic Energy | -4048.63554960 | Eh |
One Electron Energy | -6928.66596784 | Eh |
Two Electron Energy | 2880.03041824 | Eh |
Potential Energy | -3628.93473044 | Eh |
Kinetic Energy | 1811.91792572 | Eh |
Virial Ratio | 2.00281408 | |
Dispersion correction | -0.024145880 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -26.43454 | 24.74789 | -1.68665 |
y | 10.72858 | -10.29375 | 0.43483 |
z | -12.06853 | 11.38584 | -0.68269 |
μ [Debye] | 4.75523 |
Total Energy | -1817.01680472 | Eh |
Nuclear Repulsion | 2231.61874488 | Eh |
Dispersion correction | -0.024145880 | Eh |