Title: | propiconazole_RR_CONF33_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207380 |
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 | 1.733320 |
Cl2 | C21 | 1.723560 |
O3 | C9 | 1.418783 |
O3 | C8 | 1.395987 |
O4 | C10 | 1.410800 |
O4 | C8 | 1.399333 |
N5 | C12 | 1.435148 |
N5 | C20 | 1.342313 |
N5 | N6 | 1.335578 |
N6 | C22 | 1.310422 |
N7 | C22 | 1.350038 |
N7 | C20 | 1.306696 |
C8 | C12 | 1.540326 |
C8 | C13 | 1.527059 |
C9 | C10 | 1.523708 |
C9 | C11 | 1.521825 |
C9 | H23 | 1.093670 |
C10 | H25 | 1.095725 |
C10 | H24 | 1.091600 |
C11 | C14 | 1.523207 |
C11 | H27 | 1.095649 |
C11 | H26 | 1.094976 |
C12 | H29 | 1.090053 |
C12 | H28 | 1.088964 |
C13 | C15 | 1.392639 |
C13 | C16 | 1.392054 |
C14 | C17 | 1.521447 |
C14 | H30 | 1.094433 |
C14 | H31 | 1.091240 |
C15 | C18 | 1.386874 |
C16 | C19 | 1.383199 |
C16 | H32 | 1.080030 |
C17 | H34 | 1.091272 |
C17 | H35 | 1.091043 |
C17 | H33 | 1.089859 |
C18 | C21 | 1.383001 |
C18 | H36 | 1.080605 |
C19 | C21 | 1.383661 |
C19 | H37 | 1.080648 |
C20 | H38 | 1.079641 |
C22 | H39 | 1.078715 |
Value | Units | |
---|---|---|
Total Energy | -1817.01561891 | Eh |
Nuclear Repulsion | 2234.26053251 | Eh |
Electronic Energy | -4051.27615142 | Eh |
One Electron Energy | -6933.82887309 | Eh |
Two Electron Energy | 2882.55272167 | Eh |
Potential Energy | -3628.93737536 | Eh |
Kinetic Energy | 1811.92175645 | Eh |
Virial Ratio | 2.00281130 | |
Dispersion correction | -0.024137254 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -25.59101 | 23.94167 | -1.64934 |
y | 10.12449 | -9.89423 | 0.23025 |
z | -10.23434 | 9.97508 | -0.25926 |
μ [Debye] | 4.28394 |
Total Energy | -1817.01561891 | Eh |
Nuclear Repulsion | 2234.26053251 | Eh |
Dispersion correction | -0.024137254 | Eh |