Title: | meptyldinocap_CONF849_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/238181 |
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 | 1.370280 |
O1 | C17 | 1.358588 |
O2 | N7 | 1.204419 |
O3 | N7 | 1.205223 |
O4 | N8 | 1.205477 |
O5 | N8 | 1.204857 |
O6 | C23 | 1.193817 |
N7 | C19 | 1.460715 |
N8 | C20 | 1.462612 |
C9 | C10 | 1.537943 |
C9 | C15 | 1.528363 |
C9 | C13 | 1.510972 |
C9 | H27 | 1.090216 |
C10 | C11 | 1.525709 |
C10 | H29 | 1.095224 |
C10 | H28 | 1.094544 |
C11 | C12 | 1.526452 |
C11 | H30 | 1.093679 |
C11 | H31 | 1.093311 |
C12 | C14 | 1.527374 |
C12 | H33 | 1.094110 |
C12 | H32 | 1.093524 |
C13 | C17 | 1.393064 |
C13 | C18 | 1.388902 |
C14 | C16 | 1.526130 |
C14 | H34 | 1.095728 |
C14 | H35 | 1.094170 |
C15 | H37 | 1.091484 |
C15 | H36 | 1.090681 |
C15 | H38 | 1.088956 |
C16 | C22 | 1.521315 |
C16 | H39 | 1.094537 |
C16 | H40 | 1.093909 |
C17 | C19 | 1.394793 |
C18 | C20 | 1.381889 |
C18 | H41 | 1.081306 |
C19 | C21 | 1.378966 |
C20 | C21 | 1.380726 |
C21 | H42 | 1.080083 |
C22 | H43 | 1.091288 |
C22 | H45 | 1.091147 |
C22 | H44 | 1.089987 |
C23 | C24 | 1.465179 |
C24 | C25 | 1.331963 |
C24 | H46 | 1.082899 |
C25 | C26 | 1.485144 |
C25 | H47 | 1.085487 |
C26 | H50 | 1.091889 |
C26 | H49 | 1.091871 |
C26 | H48 | 1.088572 |
Value | Units | |
---|---|---|
Total Energy | -1261.15741824 | Eh |
Nuclear Repulsion | 2513.04830345 | Eh |
Electronic Energy | -3774.20572169 | Eh |
One Electron Energy | -6713.21618234 | Eh |
Two Electron Energy | 2939.01046065 | Eh |
Potential Energy | -2517.19864857 | Eh |
Kinetic Energy | 1256.04123033 | Eh |
Virial Ratio | 2.00407326 | |
Dispersion correction | -0.027685375 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -32.46596 | 30.28724 | -2.17872 |
y | -23.21662 | 22.27743 | -0.93919 |
z | 0.39850 | 0.72363 | 1.12213 |
μ [Debye] | 6.67099 |
Total Energy | -1261.15741824 | Eh |
Nuclear Repulsion | 2513.04830345 | Eh |
Dispersion correction | -0.027685375 | Eh |