Title: | Delta8_THC_Ag_Iso3_9 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280887 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.462846 |
O1 | C10 | 1.331919 |
O2 | C14 | 1.338886 |
O2 | H46 | 0.958723 |
C3 | C4 | 1.532446 |
C3 | C5 | 1.528062 |
C3 | C6 | 1.523681 |
C3 | H24 | 1.097591 |
C4 | C7 | 1.536857 |
C4 | C8 | 1.512062 |
C4 | H25 | 1.098546 |
C5 | C11 | 1.522901 |
C5 | C12 | 1.516836 |
C6 | C13 | 1.501802 |
C6 | H27 | 1.095332 |
C6 | H26 | 1.091663 |
C7 | C9 | 1.509857 |
C7 | H29 | 1.096604 |
C7 | H28 | 1.093285 |
C8 | C10 | 1.400418 |
C8 | C14 | 1.397137 |
C9 | C16 | 1.498961 |
C9 | C13 | 1.328213 |
C10 | C15 | 1.420518 |
C11 | H32 | 1.089862 |
C11 | H30 | 1.089178 |
C11 | H31 | 1.089066 |
C12 | H35 | 1.090306 |
C12 | H34 | 1.089260 |
C12 | H33 | 1.088732 |
C13 | H36 | 1.084631 |
C14 | C18 | 1.403409 |
C15 | Ag54 | 2.256181 |
C15 | C17 | 1.425206 |
C15 | H37 | 1.086134 |
C16 | H40 | 1.093094 |
C16 | H39 | 1.092817 |
C16 | H38 | 1.088448 |
C17 | C19 | 1.509886 |
C17 | C18 | 1.371989 |
C18 | H41 | 1.081596 |
C19 | C20 | 1.535245 |
C19 | H42 | 1.092224 |
C19 | H43 | 1.090918 |
C20 | C21 | 1.530771 |
C20 | H45 | 1.096573 |
C20 | H44 | 1.091454 |
C21 | C22 | 1.529082 |
C21 | H48 | 1.099402 |
C21 | H47 | 1.091530 |
C22 | C23 | 1.527048 |
C22 | H50 | 1.092268 |
C22 | H49 | 1.090692 |
C23 | H52 | 1.112617 |
C23 | H53 | 1.101452 |
C23 | H51 | 1.089435 |
Value | Units | |
---|---|---|
Total Energy | -1108.71475454 | Eh |
Nuclear Repulsion | 2456.49760759 | Eh |
Electronic Energy | -3565.21236214 | Eh |
One Electron Energy | -6435.39509772 | Eh |
Two Electron Energy | 2870.18273559 | Eh |
Potential Energy | -2127.43286940 | Eh |
Kinetic Energy | 1018.71811485 | Eh |
Virial Ratio | 2.08834302 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44629838 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64032515 | |
T1 diagnostic | 0.010232022 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -115.52867 | 116.77507 | 1.24640 |
y | -20.72459 | 20.82620 | 0.10161 |
z | 84.53661 | -85.49564 | -0.95903 |
μ [Debye] | 4.00570 |
Total Energy | -1108.71475454 | Eh |
Nuclear Repulsion | 2456.49760759 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44629838 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64032515 |