Title: | propiconazole_RR_CONF39_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207378 |
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 | 1.730817 |
Cl2 | C21 | 1.723196 |
O3 | C9 | 1.420079 |
O3 | C8 | 1.393062 |
O4 | C10 | 1.409348 |
O4 | C8 | 1.390203 |
N5 | C12 | 1.434195 |
N5 | C20 | 1.341914 |
N5 | N6 | 1.336481 |
N6 | C22 | 1.309170 |
N7 | C22 | 1.350796 |
N7 | C20 | 1.307412 |
C8 | C12 | 1.531328 |
C8 | C13 | 1.530052 |
C9 | C10 | 1.538688 |
C9 | C11 | 1.518302 |
C9 | H23 | 1.094886 |
C10 | H24 | 1.097405 |
C10 | H25 | 1.090049 |
C11 | C14 | 1.522332 |
C11 | H27 | 1.096413 |
C11 | H26 | 1.095502 |
C12 | H29 | 1.089632 |
C12 | H28 | 1.088690 |
C13 | C15 | 1.394124 |
C13 | C16 | 1.391565 |
C14 | C17 | 1.521754 |
C14 | H30 | 1.094303 |
C14 | H31 | 1.091397 |
C15 | C18 | 1.386843 |
C16 | C19 | 1.383853 |
C16 | H32 | 1.081211 |
C17 | H33 | 1.091388 |
C17 | H34 | 1.091221 |
C17 | H35 | 1.089783 |
C18 | C21 | 1.383642 |
C18 | H36 | 1.080664 |
C19 | C21 | 1.383723 |
C19 | H37 | 1.080717 |
C20 | H38 | 1.078556 |
C22 | H39 | 1.078759 |
Value | Units | |
---|---|---|
Total Energy | -1817.01864851 | Eh |
Nuclear Repulsion | 2185.42351541 | Eh |
Electronic Energy | -4002.44216392 | Eh |
One Electron Energy | -6835.81053126 | Eh |
Two Electron Energy | 2833.36836734 | Eh |
Potential Energy | -3628.94375583 | Eh |
Kinetic Energy | 1811.92510732 | Eh |
Virial Ratio | 2.00281112 | |
Dispersion correction | -0.022455906 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -20.83472 | 19.97164 | -0.86308 |
y | 17.01709 | -18.03815 | -1.02106 |
z | -7.01134 | 6.38027 | -0.63108 |
μ [Debye] | 3.75785 |
Total Energy | -1817.01864851 | Eh |
Nuclear Repulsion | 2185.42351541 | Eh |
Dispersion correction | -0.022455906 | Eh |