Title: | Delta9_THC_Ag_Iso1_144 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280850 |
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 | 1.473632 |
O1 | C11 | 1.332883 |
O2 | C14 | 1.335248 |
O2 | H46 | 0.964741 |
C3 | C5 | 1.537796 |
C3 | C4 | 1.535862 |
C3 | C6 | 1.523022 |
C3 | H24 | 1.096889 |
C4 | C7 | 1.513922 |
C4 | C9 | 1.504939 |
C4 | H25 | 1.098432 |
C5 | C13 | 1.520678 |
C5 | C12 | 1.518216 |
C6 | C8 | 1.524400 |
C6 | H26 | 1.092314 |
C6 | H27 | 1.091497 |
C7 | C14 | 1.399372 |
C7 | C11 | 1.391705 |
C8 | C10 | 1.506861 |
C8 | H29 | 1.095290 |
C8 | H28 | 1.091712 |
C9 | C10 | 1.332542 |
C9 | H30 | 1.087943 |
C10 | C16 | 1.496725 |
C11 | C15 | 1.420670 |
C12 | H32 | 1.089721 |
C12 | H31 | 1.088971 |
C12 | H33 | 1.088889 |
C13 | H35 | 1.093952 |
C13 | H34 | 1.089969 |
C13 | H36 | 1.089128 |
C14 | C18 | 1.403979 |
C15 | Ag54 | 2.253846 |
C15 | C17 | 1.425157 |
C15 | H37 | 1.087295 |
C16 | H39 | 1.092410 |
C16 | H38 | 1.091984 |
C16 | H40 | 1.088947 |
C17 | C19 | 1.511290 |
C17 | C18 | 1.374474 |
C18 | H41 | 1.081405 |
C19 | C20 | 1.532629 |
C19 | H43 | 1.092881 |
C19 | H42 | 1.092726 |
C20 | C21 | 1.528636 |
C20 | H45 | 1.091424 |
C20 | H44 | 1.091255 |
C21 | C22 | 1.531613 |
C21 | H47 | 1.097518 |
C21 | H48 | 1.092385 |
C22 | C23 | 1.524109 |
C22 | H50 | 1.112740 |
C22 | H49 | 1.093112 |
C23 | H51 | 1.090991 |
C23 | H52 | 1.089971 |
C23 | H53 | 1.089091 |
Value | Units | |
---|---|---|
Total Energy | -1108.70569784 | Eh |
Nuclear Repulsion | 2437.81221345 | Eh |
Electronic Energy | -3546.51791128 | Eh |
One Electron Energy | -6398.24367812 | Eh |
Two Electron Energy | 2851.72576683 | Eh |
Potential Energy | -2127.44435416 | Eh |
Kinetic Energy | 1018.73865633 | Eh |
Virial Ratio | 2.08831219 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43171048 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62549388 | |
T1 diagnostic | 0.010182550 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -129.00391 | 129.71400 | 0.71009 |
y | -55.48774 | 56.39613 | 0.90839 |
z | 44.66389 | -45.58660 | -0.92272 |
μ [Debye] | 3.75361 |
Total Energy | -1108.70569784 | Eh |
Nuclear Repulsion | 2437.81221345 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43171048 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62549388 |