Title: | ametoctradin_CONF348_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/243300 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C15H25N5 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C17 | 1.372174 |
N1 | C15 | 1.351876 |
N1 | N4 | 1.341277 |
N2 | C17 | 1.327817 |
N2 | C13 | 1.314614 |
N3 | C15 | 1.346242 |
N3 | H43 | 1.006708 |
N3 | H44 | 1.002268 |
N4 | C20 | 1.319413 |
N5 | C20 | 1.337252 |
N5 | C17 | 1.322600 |
C6 | C8 | 1.523032 |
C6 | C7 | 1.522245 |
C6 | H22 | 1.095616 |
C6 | H21 | 1.094573 |
C7 | C9 | 1.534549 |
C7 | H24 | 1.094467 |
C7 | H23 | 1.094314 |
C8 | C10 | 1.523072 |
C8 | H26 | 1.095491 |
C8 | H25 | 1.095396 |
C9 | C11 | 1.504818 |
C9 | H27 | 1.096856 |
C9 | H28 | 1.090325 |
C10 | C12 | 1.524350 |
C10 | H30 | 1.095532 |
C10 | H29 | 1.094281 |
C11 | C13 | 1.421038 |
C11 | C15 | 1.384355 |
C12 | C14 | 1.526154 |
C12 | H31 | 1.095688 |
C12 | H32 | 1.094470 |
C13 | C16 | 1.508711 |
C14 | C18 | 1.523046 |
C14 | H34 | 1.094291 |
C14 | H33 | 1.093041 |
C16 | C19 | 1.518674 |
C16 | H35 | 1.095092 |
C16 | H36 | 1.093740 |
C18 | H38 | 1.091633 |
C18 | H39 | 1.090275 |
C18 | H37 | 1.090192 |
C19 | H42 | 1.090151 |
C19 | H40 | 1.088151 |
C19 | H41 | 1.088006 |
C20 | H45 | 1.079528 |
Value | Units | |
---|---|---|
Total Energy | -860.51246650 | Eh |
Nuclear Repulsion | 1558.99700057 | Eh |
Electronic Energy | -2419.50946707 | Eh |
One Electron Energy | -4259.82362616 | Eh |
Two Electron Energy | 1840.31415909 | Eh |
Potential Energy | -1717.11288367 | Eh |
Kinetic Energy | 856.60041717 | Eh |
Virial Ratio | 2.00456695 | |
Dispersion correction | -0.018780543 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -1.36977 | 2.36691 | 0.99714 |
y | 41.38772 | -39.54929 | 1.83842 |
z | -18.80234 | 19.90039 | 1.09805 |
μ [Debye] | 6.00413 |
Total Energy | -860.5124665 | Eh |
Nuclear Repulsion | 1558.99700057 | Eh |
Dispersion correction | -0.018780543 | Eh |