Title: | butralin_CONF18_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279666 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C14H21N3O4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | N6 | 1.210334 |
O2 | N7 | 1.209886 |
O3 | N6 | 1.217585 |
O4 | N7 | 1.208660 |
N5 | C13 | 1.469049 |
N5 | C14 | 1.354518 |
N5 | H34 | 1.009104 |
N6 | C17 | 1.440345 |
N7 | C18 | 1.453932 |
C8 | C12 | 1.532899 |
C8 | C11 | 1.532573 |
C8 | C10 | 1.526770 |
C8 | C9 | 1.523111 |
C9 | C16 | 1.388409 |
C9 | C15 | 1.383673 |
C10 | H24 | 1.091762 |
C10 | H25 | 1.091617 |
C10 | H23 | 1.090694 |
C11 | H26 | 1.091595 |
C11 | H28 | 1.091305 |
C11 | H27 | 1.091052 |
C12 | H29 | 1.091647 |
C12 | H30 | 1.091272 |
C12 | H31 | 1.090978 |
C13 | C19 | 1.533722 |
C13 | C20 | 1.518462 |
C13 | H22 | 1.088606 |
C14 | C17 | 1.421508 |
C14 | C18 | 1.412121 |
C15 | C17 | 1.389050 |
C15 | H32 | 1.081620 |
C16 | C18 | 1.382508 |
C16 | H33 | 1.081065 |
C19 | C21 | 1.521272 |
C19 | H35 | 1.093459 |
C19 | H36 | 1.093203 |
C20 | H37 | 1.090889 |
C20 | H39 | 1.090179 |
C20 | H38 | 1.089280 |
C21 | H42 | 1.091098 |
C21 | H40 | 1.090389 |
C21 | H41 | 1.090209 |
CPCM Dielectric | -0.02794134Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1011.21642175 | Eh |
Nuclear Repulsion | 1815.32514250 | Eh |
Electronic Energy | -2826.54156424 | Eh |
One Electron Energy | -4981.38721863 | Eh |
Two Electron Energy | 2154.84565439 | Eh |
Potential Energy | -2018.21308819 | Eh |
Kinetic Energy | 1006.99666645 | Eh |
Virial Ratio | 2.00419044 | |
Dispersion correction | -0.021721674 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.02733 | 3.95739 | -1.06993 |
y | 0.91669 | -0.91648 | 0.00021 |
z | -9.58780 | 8.56339 | -1.02441 |
μ [Debye] | 3.76511 |
Total Energy | -1011.21642175 | Eh |
CPCM Dielectric | -0.02794134 | Eh |
Nuclear Repulsion | 1815.3251425 | Eh |
Dispersion correction | -0.021721674 | Eh |