Title: | CBC_Ag_Iso1_105 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280749 |
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 | C3 | 1.455028 |
O1 | C6 | 1.342409 |
O2 | C15 | 1.338674 |
O2 | H47 | 0.958662 |
C3 | C4 | 1.540301 |
C3 | C7 | 1.516516 |
C3 | C5 | 1.507366 |
C4 | C8 | 1.539001 |
C4 | H24 | 1.092807 |
C4 | H25 | 1.090758 |
C5 | C11 | 1.327521 |
C5 | H26 | 1.082106 |
C6 | C13 | 1.412059 |
C6 | C9 | 1.395001 |
C7 | H27 | 1.089738 |
C7 | H29 | 1.089137 |
C7 | H28 | 1.088766 |
C8 | C18 | 1.512161 |
C8 | H31 | 1.093266 |
C8 | H30 | 1.090726 |
C9 | C11 | 1.460153 |
C9 | C15 | 1.398929 |
C10 | C12 | 1.508721 |
C10 | C13 | 1.418251 |
C10 | C16 | 1.379034 |
C11 | H32 | 1.084003 |
C12 | C14 | 1.534763 |
C12 | H33 | 1.094845 |
C12 | H34 | 1.089401 |
C13 | Ag54 | 2.296284 |
C13 | H35 | 1.086287 |
C14 | C17 | 1.527339 |
C14 | H36 | 1.100504 |
C14 | H37 | 1.091865 |
C15 | C16 | 1.396134 |
C16 | H38 | 1.081531 |
C17 | C19 | 1.526255 |
C17 | H39 | 1.094595 |
C17 | H40 | 1.092475 |
C18 | Ag54 | 2.314412 |
C18 | C20 | 1.364192 |
C18 | H41 | 1.089152 |
C19 | C21 | 1.523369 |
C19 | H42 | 1.093238 |
C19 | H43 | 1.091272 |
C20 | Ag54 | 2.458252 |
C20 | C22 | 1.506154 |
C20 | C23 | 1.503342 |
C21 | H46 | 1.096123 |
C21 | H44 | 1.094099 |
C21 | H45 | 1.090180 |
C22 | H49 | 1.092766 |
C22 | H50 | 1.090694 |
C22 | H48 | 1.089116 |
C23 | H51 | 1.093425 |
C23 | H53 | 1.088491 |
C23 | H52 | 1.088183 |
Value | Units | |
---|---|---|
Total Energy | -1108.69772706 | Eh |
Nuclear Repulsion | 2494.42248736 | Eh |
Electronic Energy | -3603.12021441 | Eh |
One Electron Energy | -6510.44706787 | Eh |
Two Electron Energy | 2907.32685346 | Eh |
Potential Energy | -2127.30615203 | Eh |
Kinetic Energy | 1018.60842497 | Eh |
Virial Ratio | 2.08844351 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43281352 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62790522 | |
T1 diagnostic | 0.010125929 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 27.80845 | -27.48351 | 0.32494 |
y | -24.09565 | 25.33209 | 1.23644 |
z | -35.94787 | 36.39920 | 0.45133 |
μ [Debye] | 3.44606 |
Total Energy | -1108.69772706 | Eh |
Nuclear Repulsion | 2494.42248736 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43281352 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62790522 |