Title: | exo_THC_Ag_Iso3_3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280780 |
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 | 1.456575 |
O1 | C11 | 1.341013 |
O2 | C14 | 1.354716 |
O2 | H53 | 0.958805 |
C3 | C4 | 1.538543 |
C3 | C5 | 1.525301 |
C3 | C6 | 1.521491 |
C3 | H24 | 1.101777 |
C4 | C7 | 1.555926 |
C4 | C8 | 1.517046 |
C4 | H25 | 1.091347 |
C5 | C12 | 1.521460 |
C5 | C13 | 1.517965 |
C6 | C9 | 1.542840 |
C6 | H27 | 1.091747 |
C6 | H26 | 1.088186 |
C7 | C10 | 1.495263 |
C7 | H28 | 1.091837 |
C7 | H29 | 1.083815 |
C8 | C11 | 1.419650 |
C8 | C14 | 1.413548 |
C9 | C10 | 1.508109 |
C9 | H31 | 1.093797 |
C9 | H30 | 1.091232 |
C10 | C17 | 1.353435 |
C11 | C15 | 1.392727 |
C12 | H32 | 1.091144 |
C12 | H34 | 1.089000 |
C12 | H33 | 1.088906 |
C13 | H36 | 1.090723 |
C13 | H35 | 1.089335 |
C13 | H37 | 1.088846 |
C14 | C18 | 1.389081 |
C15 | C16 | 1.383333 |
C15 | H38 | 1.082045 |
C16 | C19 | 1.504105 |
C16 | C18 | 1.390701 |
C17 | Ag54 | 2.403661 |
C17 | H39 | 1.087429 |
C17 | H40 | 1.084016 |
C18 | H41 | 1.084348 |
C19 | C20 | 1.542149 |
C19 | H42 | 1.090902 |
C19 | H43 | 1.090541 |
C20 | C21 | 1.528901 |
C20 | H44 | 1.092378 |
C20 | H45 | 1.091606 |
C21 | C22 | 1.521977 |
C21 | H46 | 1.113631 |
C21 | H47 | 1.092381 |
C22 | C23 | 1.519888 |
C22 | H49 | 1.092469 |
C22 | H48 | 1.091843 |
C23 | H50 | 1.105294 |
C23 | H51 | 1.091298 |
C23 | H52 | 1.089443 |
Value | Units | |
---|---|---|
Total Energy | -1108.69860923 | Eh |
Nuclear Repulsion | 2584.06996444 | Eh |
Electronic Energy | -3692.76857367 | Eh |
One Electron Energy | -6689.97759033 | Eh |
Two Electron Energy | 2997.20901667 | Eh |
Potential Energy | -2127.47184903 | Eh |
Kinetic Energy | 1018.77323980 | Eh |
Virial Ratio | 2.08826829 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44157258 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63681852 | |
T1 diagnostic | 0.009872599 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -27.93237 | 27.94079 | 0.00842 |
y | 81.71147 | -82.78601 | -1.07454 |
z | 9.71086 | -9.48479 | 0.22606 |
μ [Debye] | 2.79113 |
Total Energy | -1108.69860923 | Eh |
Nuclear Repulsion | 2584.06996444 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44157258 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63681852 |