Title: | exo_THC_Ag_Iso3_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280781 |
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 | 1.457632 |
O1 | C11 | 1.342397 |
O2 | C14 | 1.354267 |
O2 | H53 | 0.958712 |
C3 | C4 | 1.536700 |
C3 | C5 | 1.526134 |
C3 | C6 | 1.521548 |
C3 | H24 | 1.102812 |
C4 | C7 | 1.558161 |
C4 | C8 | 1.514289 |
C4 | H25 | 1.091700 |
C5 | C12 | 1.521017 |
C5 | C13 | 1.517165 |
C6 | C9 | 1.545597 |
C6 | H27 | 1.091655 |
C6 | H26 | 1.088195 |
C7 | C10 | 1.494778 |
C7 | H28 | 1.091862 |
C7 | H29 | 1.084205 |
C8 | C11 | 1.414840 |
C8 | C14 | 1.414045 |
C9 | C10 | 1.508154 |
C9 | H31 | 1.093673 |
C9 | H30 | 1.091119 |
C10 | C17 | 1.353894 |
C11 | C15 | 1.397420 |
C12 | H32 | 1.091058 |
C12 | H34 | 1.089087 |
C12 | H33 | 1.088853 |
C13 | H37 | 1.090861 |
C13 | H36 | 1.089247 |
C13 | H35 | 1.088864 |
C14 | C18 | 1.382986 |
C15 | C16 | 1.380583 |
C15 | H38 | 1.081756 |
C16 | C19 | 1.504002 |
C16 | C18 | 1.394737 |
C17 | Ag54 | 2.396383 |
C17 | H39 | 1.087271 |
C17 | H40 | 1.084195 |
C18 | H41 | 1.084584 |
C19 | C20 | 1.543410 |
C19 | H43 | 1.091178 |
C19 | H42 | 1.090125 |
C20 | C21 | 1.529206 |
C20 | H45 | 1.092266 |
C20 | H44 | 1.091973 |
C21 | C22 | 1.523425 |
C21 | H47 | 1.110752 |
C21 | H46 | 1.092417 |
C22 | C23 | 1.520560 |
C22 | H48 | 1.092131 |
C22 | H49 | 1.090986 |
C23 | H51 | 1.110506 |
C23 | H50 | 1.091890 |
C23 | H52 | 1.089482 |
Value | Units | |
---|---|---|
Total Energy | -1108.69813910 | Eh |
Nuclear Repulsion | 2598.22956819 | Eh |
Electronic Energy | -3706.92770728 | Eh |
One Electron Energy | -6718.32339259 | Eh |
Two Electron Energy | 3011.39568531 | Eh |
Potential Energy | -2127.46915113 | Eh |
Kinetic Energy | 1018.77101204 | Eh |
Virial Ratio | 2.08827021 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44332938 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63808655 | |
T1 diagnostic | 0.009900978 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -27.89371 | 27.84966 | -0.04405 |
y | 87.07995 | -88.11415 | -1.03420 |
z | -4.99737 | 5.29708 | 0.29971 |
μ [Debye] | 2.73918 |
Total Energy | -1108.6981391 | Eh |
Nuclear Repulsion | 2598.22956819 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44332938 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63808655 |