Title: | iprovalicarb_CONF449_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/273219 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C18H28N2O3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C8 | 1.214563 |
O2 | C20 | 1.437396 |
O2 | C14 | 1.336282 |
O3 | C14 | 1.205457 |
N4 | C9 | 1.451160 |
N4 | C8 | 1.347559 |
N4 | H33 | 1.006501 |
N5 | C6 | 1.448181 |
N5 | C14 | 1.361883 |
N5 | H34 | 1.007358 |
C6 | C7 | 1.542419 |
C6 | C8 | 1.529870 |
C6 | H24 | 1.094540 |
C7 | C10 | 1.527339 |
C7 | C11 | 1.524229 |
C7 | H25 | 1.097677 |
C9 | C13 | 1.522944 |
C9 | C12 | 1.515384 |
C9 | H26 | 1.092709 |
C10 | H29 | 1.091499 |
C10 | H28 | 1.090661 |
C10 | H27 | 1.090222 |
C11 | H32 | 1.090667 |
C11 | H31 | 1.090134 |
C11 | H30 | 1.088122 |
C12 | C16 | 1.396036 |
C12 | C15 | 1.386662 |
C13 | H37 | 1.091188 |
C13 | H35 | 1.090303 |
C13 | H36 | 1.089090 |
C15 | C18 | 1.390673 |
C15 | H38 | 1.082270 |
C16 | C19 | 1.381495 |
C16 | H39 | 1.083563 |
C17 | C21 | 1.500528 |
C17 | C19 | 1.395282 |
C17 | C18 | 1.386881 |
C18 | H40 | 1.083798 |
C19 | H41 | 1.084364 |
C20 | C23 | 1.517723 |
C20 | C22 | 1.515355 |
C20 | H42 | 1.092713 |
C21 | H44 | 1.091382 |
C21 | H45 | 1.091039 |
C21 | H43 | 1.089425 |
C22 | H46 | 1.090884 |
C22 | H48 | 1.089918 |
C22 | H47 | 1.089755 |
C23 | H51 | 1.091161 |
C23 | H50 | 1.090726 |
C23 | H49 | 1.089138 |
Value | Units | |
---|---|---|
Total Energy | -1038.13488134 | Eh |
Nuclear Repulsion | 2065.85814493 | Eh |
Electronic Energy | -3103.99302627 | Eh |
One Electron Energy | -5516.65599531 | Eh |
Two Electron Energy | 2412.66296905 | Eh |
Potential Energy | -2071.58850799 | Eh |
Kinetic Energy | 1033.45362665 | Eh |
Virial Ratio | 2.00452972 | |
Dispersion correction | -0.026961923 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.17312 | -0.53718 | -0.36406 |
y | 5.11614 | -3.90309 | 1.21305 |
z | 9.04638 | -7.52057 | 1.52581 |
μ [Debye] | 5.04028 |
Total Energy | -1038.13488134 | Eh |
Nuclear Repulsion | 2065.85814493 | Eh |
Dispersion correction | -0.026961923 | Eh |