Title: | propiconazole_RR_CONF31_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207381 |
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 | 1.733549 |
Cl2 | C21 | 1.723578 |
O3 | C9 | 1.418588 |
O3 | C8 | 1.396013 |
O4 | C10 | 1.410972 |
O4 | C8 | 1.399621 |
N5 | C12 | 1.435037 |
N5 | C20 | 1.342199 |
N5 | N6 | 1.335448 |
N6 | C22 | 1.310553 |
N7 | C22 | 1.349926 |
N7 | C20 | 1.306714 |
C8 | C12 | 1.540519 |
C8 | C13 | 1.527378 |
C9 | C10 | 1.523933 |
C9 | C11 | 1.521942 |
C9 | H23 | 1.093646 |
C10 | H25 | 1.095676 |
C10 | H24 | 1.091678 |
C11 | C14 | 1.523025 |
C11 | H27 | 1.095717 |
C11 | H26 | 1.094955 |
C12 | H29 | 1.090090 |
C12 | H28 | 1.088703 |
C13 | C15 | 1.392562 |
C13 | C16 | 1.391950 |
C14 | C17 | 1.521471 |
C14 | H30 | 1.094479 |
C14 | H31 | 1.091270 |
C15 | C18 | 1.386711 |
C16 | C19 | 1.383254 |
C16 | H32 | 1.079968 |
C17 | H33 | 1.091337 |
C17 | H34 | 1.091117 |
C17 | H35 | 1.089869 |
C18 | C21 | 1.383029 |
C18 | H36 | 1.080597 |
C19 | C21 | 1.383623 |
C19 | H37 | 1.080657 |
C20 | H38 | 1.079636 |
C22 | H39 | 1.078685 |
Value | Units | |
---|---|---|
Total Energy | -1817.01550339 | Eh |
Nuclear Repulsion | 2236.55851900 | Eh |
Electronic Energy | -4053.57402238 | Eh |
One Electron Energy | -6938.43574040 | Eh |
Two Electron Energy | 2884.86171801 | Eh |
Potential Energy | -3628.93738719 | Eh |
Kinetic Energy | 1811.92188381 | Eh |
Virial Ratio | 2.00281117 | |
Dispersion correction | -0.024212326 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -25.63719 | 23.97701 | -1.66018 |
y | 9.80402 | -9.56054 | 0.24348 |
z | -10.23244 | 9.96011 | -0.27233 |
μ [Debye] | 4.32079 |
Total Energy | -1817.01550339 | Eh |
Nuclear Repulsion | 2236.558519 | Eh |
Dispersion correction | -0.024212326 | Eh |