Title: | propiconazole_RS_CONF277_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206929 |
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 | 1.731725 |
Cl2 | C21 | 1.727702 |
O3 | C9 | 1.421962 |
O3 | C8 | 1.390276 |
O4 | C10 | 1.418833 |
O4 | C8 | 1.405274 |
N5 | C12 | 1.438759 |
N5 | N6 | 1.335967 |
N5 | C20 | 1.334339 |
N6 | C22 | 1.306348 |
N7 | C22 | 1.347089 |
N7 | C20 | 1.310166 |
C8 | C12 | 1.535156 |
C8 | C13 | 1.526879 |
C9 | C10 | 1.519723 |
C9 | C11 | 1.514501 |
C9 | H23 | 1.097615 |
C10 | H24 | 1.096241 |
C10 | H25 | 1.090143 |
C11 | C14 | 1.526626 |
C11 | H27 | 1.094365 |
C11 | H26 | 1.093511 |
C12 | H29 | 1.089860 |
C12 | H28 | 1.087590 |
C13 | C15 | 1.394174 |
C13 | C16 | 1.391838 |
C14 | C17 | 1.522047 |
C14 | H31 | 1.094130 |
C14 | H30 | 1.092011 |
C15 | C18 | 1.387205 |
C16 | C19 | 1.384398 |
C16 | H32 | 1.079835 |
C17 | H35 | 1.091557 |
C17 | H33 | 1.091022 |
C17 | H34 | 1.090388 |
C18 | C21 | 1.383172 |
C18 | H36 | 1.080760 |
C19 | C21 | 1.383141 |
C19 | H37 | 1.080550 |
C20 | H38 | 1.077960 |
C22 | H39 | 1.078581 |
CPCM Dielectric | -0.02751144Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1817.03417781 | Eh |
Nuclear Repulsion | 2165.00899124 | Eh |
Electronic Energy | -3982.04316905 | Eh |
One Electron Energy | -6795.49668618 | Eh |
Two Electron Energy | 2813.45351713 | Eh |
Potential Energy | -3628.96900570 | Eh |
Kinetic Energy | 1811.93482789 | Eh |
Virial Ratio | 2.00281431 | |
Dispersion correction | -0.022017396 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -34.26077 | 34.94384 | 0.68307 |
y | -13.61479 | 12.97612 | -0.63867 |
z | 13.43927 | -11.96249 | 1.47678 |
μ [Debye] | 4.44296 |
Total Energy | -1817.03417781 | Eh |
CPCM Dielectric | -0.02751144 | Eh |
Nuclear Repulsion | 2165.00899124 | Eh |
Dispersion correction | -0.022017396 | Eh |