Title: | Delta9_THC_Ag_Iso2_3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280831 |
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 | 1.450965 |
O1 | C11 | 1.343716 |
O2 | C14 | 1.359040 |
O2 | H46 | 0.958645 |
C3 | C5 | 1.529670 |
C3 | C4 | 1.529257 |
C3 | C6 | 1.519828 |
C3 | H24 | 1.102105 |
C4 | C9 | 1.519767 |
C4 | C7 | 1.516365 |
C4 | H25 | 1.095393 |
C5 | C12 | 1.522686 |
C5 | C13 | 1.517777 |
C6 | C8 | 1.528614 |
C6 | H26 | 1.092969 |
C6 | H27 | 1.088918 |
C7 | C14 | 1.405824 |
C7 | C11 | 1.405413 |
C8 | C10 | 1.507320 |
C8 | H29 | 1.094926 |
C8 | H28 | 1.092531 |
C9 | Ag54 | 2.342820 |
C9 | C10 | 1.356474 |
C9 | H30 | 1.087108 |
C10 | C16 | 1.498905 |
C11 | C15 | 1.393145 |
C12 | H33 | 1.090847 |
C12 | H32 | 1.089449 |
C12 | H31 | 1.088879 |
C13 | H36 | 1.090667 |
C13 | H35 | 1.089124 |
C13 | H34 | 1.088865 |
C14 | C18 | 1.385971 |
C15 | C17 | 1.384388 |
C15 | H37 | 1.082412 |
C16 | H39 | 1.092154 |
C16 | H40 | 1.091174 |
C16 | H38 | 1.088939 |
C17 | C19 | 1.503636 |
C17 | C18 | 1.392460 |
C18 | H41 | 1.084378 |
C19 | C20 | 1.540888 |
C19 | H42 | 1.091586 |
C19 | H43 | 1.090999 |
C20 | C21 | 1.537678 |
C20 | H44 | 1.092990 |
C20 | H45 | 1.090437 |
C21 | C22 | 1.538297 |
C21 | H47 | 1.092270 |
C21 | H48 | 1.091913 |
C22 | C23 | 1.525450 |
C22 | H49 | 1.113152 |
C22 | H50 | 1.106709 |
C23 | H52 | 1.090502 |
C23 | H53 | 1.089984 |
C23 | H51 | 1.089650 |
Value | Units | |
---|---|---|
Total Energy | -1108.70679002 | Eh |
Nuclear Repulsion | 2563.11543020 | Eh |
Electronic Energy | -3671.82222021 | Eh |
One Electron Energy | -6648.48799505 | Eh |
Two Electron Energy | 2976.66577484 | Eh |
Potential Energy | -2127.47246668 | Eh |
Kinetic Energy | 1018.76567667 | Eh |
Virial Ratio | 2.08828440 | |
DLPNO-CCSD(T) CCSD Energy | -1113.4463269 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64073464 | |
T1 diagnostic | 0.009787512 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -7.71078 | 7.43872 | -0.27206 |
y | 102.85362 | -104.46935 | -1.61573 |
z | 10.81930 | -10.97951 | -0.16020 |
μ [Debye] | 4.18452 |
Total Energy | -1108.70679002 | Eh |
Nuclear Repulsion | 2563.1154302 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.4463269 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64073464 |