Title: | Delta9_THC_Ag_Iso1_77 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280837 |
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 | 1.462163 |
O1 | C11 | 1.332705 |
O2 | C14 | 1.341263 |
O2 | H46 | 0.958925 |
C3 | C4 | 1.532194 |
C3 | C5 | 1.525544 |
C3 | C6 | 1.523753 |
C3 | H24 | 1.096519 |
C4 | C9 | 1.515492 |
C4 | C7 | 1.515342 |
C4 | H25 | 1.098318 |
C5 | C12 | 1.522735 |
C5 | C13 | 1.517140 |
C6 | C8 | 1.527735 |
C6 | H26 | 1.093586 |
C6 | H27 | 1.090015 |
C7 | C14 | 1.401984 |
C7 | C11 | 1.393599 |
C8 | C10 | 1.505801 |
C8 | H29 | 1.095598 |
C8 | H28 | 1.092821 |
C9 | C10 | 1.329760 |
C9 | H30 | 1.080047 |
C10 | C16 | 1.499017 |
C11 | C15 | 1.427127 |
C12 | H33 | 1.091490 |
C12 | H32 | 1.091001 |
C12 | H31 | 1.089537 |
C13 | H35 | 1.089657 |
C13 | H36 | 1.089594 |
C13 | H34 | 1.088471 |
C14 | C18 | 1.398357 |
C15 | Ag54 | 2.261088 |
C15 | C17 | 1.417067 |
C15 | H37 | 1.086782 |
C16 | H39 | 1.092644 |
C16 | H38 | 1.092371 |
C16 | H40 | 1.088762 |
C17 | C19 | 1.509537 |
C17 | C18 | 1.378907 |
C18 | H41 | 1.084363 |
C19 | C20 | 1.537081 |
C19 | H42 | 1.092320 |
C19 | H43 | 1.092273 |
C20 | C21 | 1.533878 |
C20 | H44 | 1.092966 |
C20 | H45 | 1.089943 |
C21 | C22 | 1.532343 |
C21 | H47 | 1.104656 |
C21 | H48 | 1.091250 |
C22 | C23 | 1.524415 |
C22 | H49 | 1.094214 |
C22 | H50 | 1.091950 |
C23 | H51 | 1.117929 |
C23 | H52 | 1.090199 |
C23 | H53 | 1.088697 |
Value | Units | |
---|---|---|
Total Energy | -1108.70698985 | Eh |
Nuclear Repulsion | 2459.63585301 | Eh |
Electronic Energy | -3568.34284286 | Eh |
One Electron Energy | -6442.23832970 | Eh |
Two Electron Energy | 2873.89548683 | Eh |
Potential Energy | -2127.43795764 | Eh |
Kinetic Energy | 1018.73096778 | Eh |
Virial Ratio | 2.08832167 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43624605 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63009842 | |
T1 diagnostic | 0.010134631 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -159.03107 | 161.34510 | 2.31403 |
y | -56.62236 | 56.53234 | -0.09002 |
z | 0.75543 | -0.14759 | 0.60784 |
μ [Debye] | 6.08563 |
Total Energy | -1108.70698985 | Eh |
Nuclear Repulsion | 2459.63585301 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43624605 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63009842 |