Title: | butralin_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/279721 |
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 | 1.205494 |
O2 | N7 | 1.208394 |
O3 | N6 | 1.219179 |
O4 | N7 | 1.207052 |
N5 | C13 | 1.461009 |
N5 | C14 | 1.344923 |
N5 | H34 | 1.009309 |
N6 | C17 | 1.448723 |
N7 | C18 | 1.455239 |
C8 | C12 | 1.534341 |
C8 | C10 | 1.533835 |
C8 | C11 | 1.528054 |
C8 | C9 | 1.522505 |
C9 | C16 | 1.391817 |
C9 | C15 | 1.378535 |
C10 | H25 | 1.091421 |
C10 | H24 | 1.090865 |
C10 | H23 | 1.090670 |
C11 | H28 | 1.091511 |
C11 | H26 | 1.091425 |
C11 | H27 | 1.090490 |
C12 | H29 | 1.091555 |
C12 | H30 | 1.090937 |
C12 | H31 | 1.090798 |
C13 | C19 | 1.527535 |
C13 | C20 | 1.526067 |
C13 | H22 | 1.090404 |
C14 | C17 | 1.425769 |
C14 | C18 | 1.418758 |
C15 | C17 | 1.392425 |
C15 | H32 | 1.078831 |
C16 | C18 | 1.376844 |
C16 | H33 | 1.082277 |
C19 | C21 | 1.522650 |
C19 | H36 | 1.095563 |
C19 | H35 | 1.092216 |
C20 | H37 | 1.091107 |
C20 | H39 | 1.090115 |
C20 | H38 | 1.089765 |
C21 | H41 | 1.090489 |
C21 | H42 | 1.090021 |
C21 | H40 | 1.089513 |
Value | Units | |
---|---|---|
Total Energy | -1011.21340483 | Eh |
Nuclear Repulsion | 1814.48809958 | Eh |
Electronic Energy | -2825.70150441 | Eh |
One Electron Energy | -4980.12844528 | Eh |
Two Electron Energy | 2154.42694087 | Eh |
Potential Energy | -2018.25361351 | Eh |
Kinetic Energy | 1007.04020868 | Eh |
Virial Ratio | 2.00414402 | |
Dispersion correction | -0.021343106 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -6.01041 | 5.39802 | -0.61239 |
y | -4.33403 | 4.04887 | -0.28517 |
z | 5.87005 | -5.32782 | 0.54224 |
μ [Debye] | 2.20179 |
Total Energy | -1011.21340483 | Eh |
Nuclear Repulsion | 1814.48809958 | Eh |
Dispersion correction | -0.021343106 | Eh |