Title: | CBD_Ag_Iso1_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280687 |
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 | C11 | 1.346244 |
O1 | H47 | 0.967369 |
O2 | C12 | 1.352570 |
O2 | H48 | 0.958441 |
C3 | C4 | 1.550786 |
C3 | C5 | 1.534748 |
C3 | C10 | 1.510530 |
C3 | H24 | 1.093523 |
C4 | C7 | 1.513339 |
C4 | C8 | 1.511716 |
C4 | H25 | 1.091483 |
C5 | C6 | 1.525864 |
C5 | H27 | 1.092700 |
C5 | H26 | 1.090975 |
C6 | C9 | 1.506852 |
C6 | H28 | 1.095447 |
C6 | H29 | 1.092534 |
C7 | C9 | 1.333275 |
C7 | H30 | 1.085925 |
C8 | C11 | 1.405909 |
C8 | C12 | 1.393635 |
C9 | C13 | 1.497619 |
C10 | C14 | 1.496476 |
C10 | C19 | 1.358145 |
C11 | C16 | 1.402961 |
C12 | C17 | 1.397475 |
C13 | H33 | 1.092356 |
C13 | H31 | 1.091983 |
C13 | H32 | 1.088488 |
C14 | H36 | 1.092481 |
C14 | H34 | 1.089679 |
C14 | H35 | 1.087942 |
C15 | C18 | 1.506991 |
C15 | C16 | 1.406737 |
C15 | C17 | 1.382343 |
C16 | H37 | 1.083001 |
C17 | H38 | 1.084005 |
C18 | C20 | 1.531971 |
C18 | H40 | 1.092244 |
C18 | H39 | 1.091463 |
C19 | Ag54 | 2.342389 |
C19 | H42 | 1.086891 |
C19 | H41 | 1.084303 |
C20 | C21 | 1.526279 |
C20 | H43 | 1.093333 |
C20 | H44 | 1.091412 |
C21 | C22 | 1.526609 |
C21 | H45 | 1.106304 |
C21 | H46 | 1.092327 |
C22 | C23 | 1.523158 |
C22 | H49 | 1.092709 |
C22 | H50 | 1.091174 |
C23 | H51 | 1.105807 |
C23 | H53 | 1.092381 |
C23 | H52 | 1.089537 |
Value | Units | |
---|---|---|
Total Energy | -1108.70824562 | Eh |
Nuclear Repulsion | 2511.88057086 | Eh |
Electronic Energy | -3620.58881648 | Eh |
One Electron Energy | -6545.90152989 | Eh |
Two Electron Energy | 2925.31271341 | Eh |
Potential Energy | -2127.43919354 | Eh |
Kinetic Energy | 1018.73094792 | Eh |
Virial Ratio | 2.08832293 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44614382 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64089836 | |
T1 diagnostic | 0.009830428 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -73.39689 | 73.92268 | 0.52579 |
y | 46.45562 | -47.14093 | -0.68531 |
z | -29.09088 | 28.55364 | -0.53724 |
μ [Debye] | 2.58556 |
Total Energy | -1108.70824562 | Eh |
Nuclear Repulsion | 2511.88057086 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44614382 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64089836 |