Title: | propiconazole_RR_CONF27_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207385 |
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 | 1.734113 |
Cl2 | C21 | 1.723533 |
O3 | C9 | 1.418421 |
O3 | C8 | 1.395014 |
O4 | C10 | 1.411545 |
O4 | C8 | 1.399765 |
N5 | C12 | 1.435216 |
N5 | C20 | 1.342030 |
N5 | N6 | 1.335410 |
N6 | C22 | 1.310604 |
N7 | C22 | 1.349796 |
N7 | C20 | 1.306857 |
C8 | C12 | 1.540725 |
C8 | C13 | 1.527966 |
C9 | C10 | 1.525153 |
C9 | C11 | 1.522163 |
C9 | H23 | 1.093658 |
C10 | H25 | 1.095355 |
C10 | H24 | 1.092109 |
C11 | C14 | 1.522766 |
C11 | H27 | 1.095865 |
C11 | H26 | 1.094858 |
C12 | H29 | 1.090315 |
C12 | H28 | 1.088743 |
C13 | C15 | 1.392488 |
C13 | C16 | 1.391888 |
C14 | C17 | 1.521280 |
C14 | H30 | 1.094454 |
C14 | H31 | 1.091119 |
C15 | C18 | 1.386539 |
C16 | C19 | 1.383274 |
C16 | H32 | 1.079995 |
C17 | H34 | 1.091227 |
C17 | H35 | 1.091052 |
C17 | H33 | 1.089911 |
C18 | C21 | 1.383123 |
C18 | H36 | 1.080561 |
C19 | C21 | 1.383569 |
C19 | H37 | 1.080678 |
C20 | H38 | 1.079536 |
C22 | H39 | 1.078656 |
Value | Units | |
---|---|---|
Total Energy | -1817.01523880 | Eh |
Nuclear Repulsion | 2239.73067234 | Eh |
Electronic Energy | -4056.74591115 | Eh |
One Electron Energy | -6944.78066043 | Eh |
Two Electron Energy | 2888.03474928 | Eh |
Potential Energy | -3628.93634781 | Eh |
Kinetic Energy | 1811.92110900 | Eh |
Virial Ratio | 2.00281145 | |
Dispersion correction | -0.024340219 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -25.57699 | 23.90911 | -1.66788 |
y | 9.29975 | -9.06651 | 0.23324 |
z | -10.17840 | 9.88586 | -0.29254 |
μ [Debye] | 4.34477 |
Total Energy | -1817.0152388 | Eh |
Nuclear Repulsion | 2239.73067234 | Eh |
Dispersion correction | -0.024340219 | Eh |