Title: | diniconazole_E_CONF9_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209778 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C15H17Cl2N3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C16 | 1.727817 |
Cl2 | C21 | 1.727375 |
O3 | C8 | 1.412785 |
O3 | H33 | 0.968101 |
N4 | C12 | 1.417438 |
N4 | N5 | 1.340397 |
N4 | C15 | 1.337022 |
N5 | C18 | 1.307752 |
N6 | C18 | 1.346122 |
N6 | C15 | 1.310225 |
C7 | C8 | 1.552724 |
C7 | C9 | 1.532022 |
C7 | C10 | 1.530571 |
C7 | C11 | 1.527189 |
C8 | C12 | 1.513748 |
C8 | H22 | 1.093854 |
C9 | H25 | 1.092328 |
C9 | H23 | 1.091375 |
C9 | H24 | 1.090011 |
C10 | H26 | 1.091687 |
C10 | H27 | 1.090455 |
C10 | H28 | 1.090157 |
C11 | H29 | 1.092356 |
C11 | H31 | 1.091226 |
C11 | H30 | 1.091122 |
C12 | C13 | 1.332219 |
C13 | C14 | 1.471216 |
C13 | H32 | 1.085998 |
C14 | C16 | 1.394530 |
C14 | C17 | 1.391668 |
C15 | H34 | 1.077968 |
C16 | C19 | 1.384148 |
C17 | C20 | 1.384898 |
C17 | H35 | 1.080298 |
C18 | H36 | 1.078199 |
C19 | C21 | 1.385390 |
C19 | H37 | 1.080998 |
C20 | C21 | 1.384279 |
C20 | H38 | 1.080756 |
CPCM Dielectric | -0.02718455Eh |
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 | -1741.78947682 | Eh |
Nuclear Repulsion | 1964.63897918 | Eh |
Electronic Energy | -3706.42845601 | Eh |
One Electron Energy | -6291.08586423 | Eh |
Two Electron Energy | 2584.65740823 | Eh |
Potential Energy | -3478.71292544 | Eh |
Kinetic Energy | 1736.92344862 | Eh |
Virial Ratio | 2.00280152 | |
Dispersion correction | -0.022382676 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -30.18114 | 30.65766 | 0.47653 |
y | 19.87219 | -19.94238 | -0.07020 |
z | -18.20644 | 16.47065 | -1.73580 |
μ [Debye] | 4.57876 |
Total Energy | -1741.78947682 | Eh |
CPCM Dielectric | -0.02718455 | Eh |
Nuclear Repulsion | 1964.63897918 | Eh |
Dispersion correction | -0.022382676 | Eh |