Title: | Delta9_THC_Ag_Iso1_31 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280844 |
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 | 1.465070 |
O1 | C11 | 1.332452 |
O2 | C14 | 1.339116 |
O2 | H46 | 0.959978 |
C3 | C4 | 1.530701 |
C3 | C5 | 1.527177 |
C3 | C6 | 1.523853 |
C3 | H24 | 1.097394 |
C4 | C9 | 1.517387 |
C4 | C7 | 1.509626 |
C4 | H25 | 1.099467 |
C5 | C12 | 1.521914 |
C5 | C13 | 1.517110 |
C6 | C8 | 1.531121 |
C6 | H26 | 1.092927 |
C6 | H27 | 1.089750 |
C7 | C14 | 1.400724 |
C7 | C11 | 1.396186 |
C8 | C10 | 1.506102 |
C8 | H29 | 1.095349 |
C8 | H28 | 1.092719 |
C9 | C10 | 1.330967 |
C9 | H30 | 1.085567 |
C10 | C16 | 1.498020 |
C11 | C15 | 1.424612 |
C12 | H32 | 1.089912 |
C12 | H33 | 1.089789 |
C12 | H31 | 1.089151 |
C13 | H36 | 1.090299 |
C13 | H34 | 1.089205 |
C13 | H35 | 1.088554 |
C14 | C18 | 1.398822 |
C15 | Ag54 | 2.255515 |
C15 | C17 | 1.422357 |
C15 | H37 | 1.085767 |
C16 | H40 | 1.092364 |
C16 | H39 | 1.092069 |
C16 | H38 | 1.088841 |
C17 | C19 | 1.509827 |
C17 | C18 | 1.375878 |
C18 | H41 | 1.081888 |
C19 | C20 | 1.536949 |
C19 | H43 | 1.092448 |
C19 | H42 | 1.092083 |
C20 | C21 | 1.533581 |
C20 | H45 | 1.092798 |
C20 | H44 | 1.090041 |
C21 | C22 | 1.532050 |
C21 | H48 | 1.103528 |
C21 | H47 | 1.091313 |
C22 | C23 | 1.525283 |
C22 | H50 | 1.094839 |
C22 | H49 | 1.091901 |
C23 | H51 | 1.118877 |
C23 | H53 | 1.090432 |
C23 | H52 | 1.088544 |
Value | Units | |
---|---|---|
Total Energy | -1108.70860643 | Eh |
Nuclear Repulsion | 2469.64655711 | Eh |
Electronic Energy | -3578.35516354 | Eh |
One Electron Energy | -6461.76807323 | Eh |
Two Electron Energy | 2883.41290969 | Eh |
Potential Energy | -2127.43233161 | Eh |
Kinetic Energy | 1018.72372519 | Eh |
Virial Ratio | 2.08833100 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43882713 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63292958 | |
T1 diagnostic | 0.010187494 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -128.38649 | 129.14859 | 0.76211 |
y | -38.39377 | 38.70851 | 0.31474 |
z | 67.87181 | -68.77441 | -0.90261 |
μ [Debye] | 3.10741 |
Total Energy | -1108.70860643 | Eh |
Nuclear Repulsion | 2469.64655711 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43882713 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63292958 |