Title: | Delta9_THC_Ag_Iso1_4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280842 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.460999 |
O1 | C11 | 1.334814 |
O2 | C14 | 1.338908 |
O2 | H46 | 0.960245 |
C3 | C4 | 1.532136 |
C3 | C5 | 1.526686 |
C3 | C6 | 1.524272 |
C3 | H24 | 1.095911 |
C4 | C9 | 1.518327 |
C4 | C7 | 1.511491 |
C4 | H25 | 1.099829 |
C5 | C12 | 1.523190 |
C5 | C13 | 1.517179 |
C6 | C8 | 1.531619 |
C6 | H26 | 1.093316 |
C6 | H27 | 1.089773 |
C7 | C14 | 1.398850 |
C7 | C11 | 1.395918 |
C8 | C10 | 1.505576 |
C8 | H29 | 1.095095 |
C8 | H28 | 1.092758 |
C9 | C10 | 1.330623 |
C9 | H30 | 1.084941 |
C10 | C16 | 1.497955 |
C11 | C15 | 1.421995 |
C12 | H31 | 1.091461 |
C12 | H33 | 1.090858 |
C12 | H32 | 1.089491 |
C13 | H34 | 1.089672 |
C13 | H35 | 1.089460 |
C13 | H36 | 1.088569 |
C14 | C18 | 1.401875 |
C15 | Ag54 | 2.258894 |
C15 | C17 | 1.424010 |
C15 | H37 | 1.086781 |
C16 | H38 | 1.092265 |
C16 | H40 | 1.092167 |
C16 | H39 | 1.088742 |
C17 | C19 | 1.510004 |
C17 | C18 | 1.373906 |
C18 | H41 | 1.081704 |
C19 | C20 | 1.535612 |
C19 | H42 | 1.092120 |
C19 | H43 | 1.090953 |
C20 | C21 | 1.530953 |
C20 | H45 | 1.096621 |
C20 | H44 | 1.091424 |
C21 | C22 | 1.529106 |
C21 | H48 | 1.099269 |
C21 | H47 | 1.091478 |
C22 | C23 | 1.527005 |
C22 | H50 | 1.092313 |
C22 | H49 | 1.090584 |
C23 | H51 | 1.112297 |
C23 | H52 | 1.101750 |
C23 | H53 | 1.089385 |
Value | Units | |
---|---|---|
Total Energy | -1108.71065842 | Eh |
Nuclear Repulsion | 2450.48415765 | Eh |
Electronic Energy | -3559.19481606 | Eh |
One Electron Energy | -6423.53495819 | Eh |
Two Electron Energy | 2864.34014212 | Eh |
Potential Energy | -2127.43003331 | Eh |
Kinetic Energy | 1018.71937489 | Eh |
Virial Ratio | 2.08833766 | |
DLPNO-CCSD(T) CCSD Energy | -1113.4428642 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63701626 | |
T1 diagnostic | 0.010220103 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -154.67690 | 156.15863 | 1.48173 |
y | -40.81855 | 41.56491 | 0.74637 |
z | -17.95601 | 18.47196 | 0.51595 |
μ [Debye] | 4.41629 |
Total Energy | -1108.71065842 | Eh |
Nuclear Repulsion | 2450.48415765 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.4428642 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63701626 |