Title: | meptyldinocap_CONF1770_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/238788 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C18H24N2O6 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C23 | 1.369492 |
O1 | C17 | 1.358543 |
O2 | N7 | 1.205245 |
O3 | N7 | 1.204513 |
O4 | N8 | 1.205546 |
O5 | N8 | 1.204658 |
O6 | C23 | 1.194206 |
N7 | C19 | 1.461604 |
N8 | C20 | 1.462663 |
C9 | C10 | 1.534438 |
C9 | C15 | 1.531325 |
C9 | C13 | 1.511235 |
C9 | H27 | 1.091870 |
C10 | C11 | 1.527323 |
C10 | H29 | 1.095373 |
C10 | H28 | 1.093693 |
C11 | C12 | 1.526432 |
C11 | H30 | 1.095207 |
C11 | H31 | 1.094574 |
C12 | C14 | 1.524548 |
C12 | H32 | 1.094570 |
C12 | H33 | 1.093018 |
C13 | C17 | 1.393572 |
C13 | C18 | 1.388034 |
C14 | C16 | 1.525987 |
C14 | H34 | 1.095591 |
C14 | H35 | 1.094792 |
C15 | H36 | 1.091733 |
C15 | H38 | 1.090542 |
C15 | H37 | 1.088704 |
C16 | C22 | 1.522939 |
C16 | H40 | 1.094368 |
C16 | H39 | 1.093010 |
C17 | C19 | 1.395411 |
C18 | C20 | 1.381593 |
C18 | H41 | 1.081087 |
C19 | C21 | 1.379909 |
C20 | C21 | 1.380160 |
C21 | H42 | 1.080082 |
C22 | H45 | 1.091697 |
C22 | H44 | 1.090512 |
C22 | H43 | 1.089959 |
C23 | C24 | 1.465383 |
C24 | C25 | 1.331941 |
C24 | H46 | 1.082984 |
C25 | C26 | 1.485122 |
C25 | H47 | 1.085600 |
C26 | H48 | 1.091776 |
C26 | H49 | 1.091707 |
C26 | H50 | 1.088447 |
Value | Units | |
---|---|---|
Total Energy | -1261.15602622 | Eh |
Nuclear Repulsion | 2484.78993889 | Eh |
Electronic Energy | -3745.94596511 | Eh |
One Electron Energy | -6656.77242944 | Eh |
Two Electron Energy | 2910.82646433 | Eh |
Potential Energy | -2517.19913147 | Eh |
Kinetic Energy | 1256.04310525 | Eh |
Virial Ratio | 2.00407066 | |
Dispersion correction | -0.026310783 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -26.35990 | 24.20824 | -2.15166 |
y | -26.11970 | 25.42161 | -0.69809 |
z | 0.82609 | 0.50980 | 1.33589 |
μ [Debye] | 6.67752 |
Total Energy | -1261.15602622 | Eh |
Nuclear Repulsion | 2484.78993889 | Eh |
Dispersion correction | -0.026310783 | Eh |