Title: | mefentrifluconazole_CONF97_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207861 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C18H15ClF3N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C27 | 1.732307 |
F2 | C19 | 1.345317 |
F3 | C19 | 1.334631 |
F4 | C19 | 1.335113 |
O5 | C10 | 1.403294 |
O5 | H35 | 0.969925 |
O6 | C22 | 1.366307 |
O6 | C18 | 1.361315 |
N7 | C12 | 1.445543 |
N7 | N8 | 1.336366 |
N7 | C20 | 1.332097 |
N8 | C21 | 1.310676 |
N9 | C21 | 1.344080 |
N9 | C20 | 1.313389 |
C10 | C12 | 1.544953 |
C10 | C13 | 1.534101 |
C10 | C11 | 1.529990 |
C11 | C14 | 1.408170 |
C11 | C15 | 1.393946 |
C12 | H28 | 1.088985 |
C12 | H29 | 1.088876 |
C13 | H31 | 1.091359 |
C13 | H32 | 1.090582 |
C13 | H30 | 1.089591 |
C14 | C19 | 1.514842 |
C14 | C16 | 1.392945 |
C15 | C17 | 1.382132 |
C15 | H33 | 1.080147 |
C16 | C18 | 1.383494 |
C16 | H34 | 1.080615 |
C17 | C18 | 1.382850 |
C17 | H36 | 1.081964 |
C20 | H37 | 1.078774 |
C21 | H38 | 1.078838 |
C22 | C24 | 1.388705 |
C22 | C23 | 1.386626 |
C23 | C25 | 1.385641 |
C23 | H39 | 1.082038 |
C24 | C26 | 1.385795 |
C24 | H40 | 1.082242 |
C25 | C27 | 1.385241 |
C25 | H41 | 1.081251 |
C26 | C27 | 1.385909 |
C26 | H42 | 1.081258 |
CPCM Dielectric | -0.03077162Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1769.54753972 | Eh |
Nuclear Repulsion | 2572.97672016 | Eh |
Electronic Energy | -4342.52425989 | Eh |
One Electron Energy | -7542.76303037 | Eh |
Two Electron Energy | 3200.23877049 | Eh |
Potential Energy | -3533.34340284 | Eh |
Kinetic Energy | 1763.79586312 | Eh |
Virial Ratio | 2.00326097 | |
Dispersion correction | -0.021631645 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.84381 | -5.48745 | -1.64364 |
y | 22.23079 | -21.05884 | 1.17195 |
z | 0.46729 | 0.30749 | 0.77478 |
μ [Debye] | 5.49599 |
Total Energy | -1769.54753972 | Eh |
CPCM Dielectric | -0.03077162 | Eh |
Nuclear Repulsion | 2572.97672016 | Eh |
Dispersion correction | -0.021631645 | Eh |