Title: | CBD_Ag_Iso2_23 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280675 |
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 | Ag54 | 2.316023 |
O1 | C11 | 1.396722 |
O1 | H47 | 0.959182 |
O2 | C12 | 1.357056 |
O2 | H48 | 0.957993 |
C3 | C4 | 1.542997 |
C3 | C5 | 1.531744 |
C3 | C10 | 1.512482 |
C3 | H24 | 1.096070 |
C4 | C8 | 1.517922 |
C4 | C7 | 1.515726 |
C4 | H25 | 1.092831 |
C5 | C6 | 1.527034 |
C5 | H27 | 1.092693 |
C5 | H26 | 1.090124 |
C6 | C9 | 1.514795 |
C6 | H28 | 1.094741 |
C6 | H29 | 1.092582 |
C7 | Ag54 | 2.311511 |
C7 | C9 | 1.364854 |
C7 | H30 | 1.088382 |
C8 | C12 | 1.399550 |
C8 | C11 | 1.393284 |
C9 | C13 | 1.504120 |
C10 | C14 | 1.502182 |
C10 | C19 | 1.326944 |
C11 | C16 | 1.379551 |
C12 | C17 | 1.388560 |
C13 | H31 | 1.092459 |
C13 | H33 | 1.090727 |
C13 | H32 | 1.089244 |
C14 | H36 | 1.092268 |
C14 | H35 | 1.091975 |
C14 | H34 | 1.087970 |
C15 | C18 | 1.504855 |
C15 | C16 | 1.390294 |
C15 | C17 | 1.383867 |
C16 | H37 | 1.085242 |
C17 | H38 | 1.084346 |
C18 | C20 | 1.536554 |
C18 | H40 | 1.092141 |
C18 | H39 | 1.090502 |
C19 | H42 | 1.083776 |
C19 | H41 | 1.082489 |
C20 | C21 | 1.526889 |
C20 | H43 | 1.093537 |
C20 | H44 | 1.092908 |
C21 | C22 | 1.525086 |
C21 | H46 | 1.095731 |
C21 | H45 | 1.093360 |
C22 | C23 | 1.522858 |
C22 | H50 | 1.094018 |
C22 | H49 | 1.093996 |
C23 | H52 | 1.092521 |
C23 | H51 | 1.091430 |
C23 | H53 | 1.090094 |
Value | Units | |
---|---|---|
Total Energy | -1108.70000542 | Eh |
Nuclear Repulsion | 2421.17339446 | Eh |
Electronic Energy | -3529.87339988 | Eh |
One Electron Energy | -6366.42700187 | Eh |
Two Electron Energy | 2836.55360199 | Eh |
Potential Energy | -2127.41094825 | Eh |
Kinetic Energy | 1018.71094283 | Eh |
Virial Ratio | 2.08833621 | |
DLPNO-CCSD(T) CCSD Energy | -1113.42291876 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.61572773 | |
T1 diagnostic | 0.009626539 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -203.52752 | 205.68507 | 2.15754 |
y | -113.92127 | 115.07032 | 1.14905 |
z | -28.39154 | 28.96757 | 0.57603 |
μ [Debye] | 6.38347 |
Total Energy | -1108.70000542 | Eh |
Nuclear Repulsion | 2421.17339446 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.42291876 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.61572773 |