Title: | CBD_Ag_Iso3_33 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280668 |
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 | C11 | 1.357187 |
O1 | H47 | 0.957992 |
O2 | Ag54 | 2.318835 |
O2 | C12 | 1.397124 |
O2 | H48 | 0.959224 |
C3 | C4 | 1.542912 |
C3 | C5 | 1.531900 |
C3 | C10 | 1.512289 |
C3 | H24 | 1.095952 |
C4 | C8 | 1.518140 |
C4 | C7 | 1.516307 |
C4 | H25 | 1.092709 |
C5 | C6 | 1.526733 |
C5 | H27 | 1.092729 |
C5 | H26 | 1.090149 |
C6 | C9 | 1.514679 |
C6 | H28 | 1.094770 |
C6 | H29 | 1.092633 |
C7 | Ag54 | 2.312006 |
C7 | C9 | 1.364870 |
C7 | H30 | 1.088434 |
C8 | C11 | 1.400064 |
C8 | C12 | 1.393234 |
C9 | C13 | 1.504082 |
C10 | C14 | 1.502015 |
C10 | C19 | 1.326848 |
C11 | C16 | 1.388503 |
C12 | C17 | 1.379869 |
C13 | H32 | 1.092451 |
C13 | H31 | 1.090742 |
C13 | H33 | 1.089243 |
C14 | H35 | 1.092274 |
C14 | H34 | 1.092017 |
C14 | H36 | 1.087919 |
C15 | C18 | 1.505029 |
C15 | C17 | 1.390086 |
C15 | C16 | 1.384167 |
C16 | H37 | 1.084413 |
C17 | H38 | 1.085270 |
C18 | C20 | 1.535978 |
C18 | H39 | 1.091957 |
C18 | H40 | 1.090541 |
C19 | H42 | 1.083762 |
C19 | H41 | 1.082426 |
C20 | C21 | 1.526745 |
C20 | H44 | 1.093689 |
C20 | H43 | 1.092922 |
C21 | C22 | 1.525387 |
C21 | H45 | 1.095791 |
C21 | H46 | 1.093439 |
C22 | C23 | 1.522756 |
C22 | H49 | 1.094022 |
C22 | H50 | 1.093986 |
C23 | H52 | 1.092425 |
C23 | H53 | 1.091430 |
C23 | H51 | 1.090050 |
Value | Units | |
---|---|---|
Total Energy | -1108.70041266 | Eh |
Nuclear Repulsion | 2403.19901206 | Eh |
Electronic Energy | -3511.89942472 | Eh |
One Electron Energy | -6330.43264445 | Eh |
Two Electron Energy | 2818.53321973 | Eh |
Potential Energy | -2127.40605650 | Eh |
Kinetic Energy | 1018.70564384 | Eh |
Virial Ratio | 2.08834227 | |
DLPNO-CCSD(T) CCSD Energy | -1113.42258387 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.6153329 | |
T1 diagnostic | 0.009625747 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 169.41055 | -171.10307 | -1.69252 |
y | 114.63845 | -115.77357 | -1.13513 |
z | -7.12554 | 7.36477 | 0.23923 |
μ [Debye] | 5.21557 |
Total Energy | -1108.70041266 | Eh |
Nuclear Repulsion | 2403.19901206 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.42258387 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.6153329 |