Title: | CBD_Ag_Iso3_168 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280670 |
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 | 1.357200 |
O1 | H47 | 0.958045 |
O2 | Ag54 | 2.314665 |
O2 | C12 | 1.396944 |
O2 | H48 | 0.959180 |
C3 | C4 | 1.543011 |
C3 | C5 | 1.531875 |
C3 | C10 | 1.512440 |
C3 | H24 | 1.096063 |
C4 | C8 | 1.518002 |
C4 | C7 | 1.515980 |
C4 | H25 | 1.092818 |
C5 | C6 | 1.526996 |
C5 | H27 | 1.092678 |
C5 | H26 | 1.090130 |
C6 | C9 | 1.514786 |
C6 | H28 | 1.094750 |
C6 | H29 | 1.092600 |
C7 | Ag54 | 2.311939 |
C7 | C9 | 1.364873 |
C7 | H30 | 1.088376 |
C8 | C11 | 1.399467 |
C8 | C12 | 1.393392 |
C9 | C13 | 1.504203 |
C10 | C14 | 1.502093 |
C10 | C19 | 1.326936 |
C11 | C16 | 1.388700 |
C12 | C17 | 1.379333 |
C13 | H33 | 1.092452 |
C13 | H32 | 1.090741 |
C13 | H31 | 1.089248 |
C14 | H36 | 1.092276 |
C14 | H35 | 1.091983 |
C14 | H34 | 1.087942 |
C15 | C18 | 1.505616 |
C15 | C17 | 1.390492 |
C15 | C16 | 1.383504 |
C16 | H37 | 1.084017 |
C17 | H38 | 1.085139 |
C18 | C20 | 1.536073 |
C18 | H40 | 1.092872 |
C18 | H39 | 1.088754 |
C19 | H42 | 1.083765 |
C19 | H41 | 1.082474 |
C20 | C21 | 1.531494 |
C20 | H43 | 1.093774 |
C20 | H44 | 1.093082 |
C21 | C22 | 1.530970 |
C21 | H46 | 1.095861 |
C21 | H45 | 1.092395 |
C22 | C23 | 1.525320 |
C22 | H50 | 1.093964 |
C22 | H49 | 1.092513 |
C23 | H52 | 1.092850 |
C23 | H53 | 1.090411 |
C23 | H51 | 1.090231 |
Value | Units | |
---|---|---|
Total Energy | -1108.69479163 | Eh |
Nuclear Repulsion | 2423.14263353 | Eh |
Electronic Energy | -3531.83742516 | Eh |
One Electron Energy | -6370.37733465 | Eh |
Two Electron Energy | 2838.53990949 | Eh |
Potential Energy | -2127.40398456 | Eh |
Kinetic Energy | 1018.70919293 | Eh |
Virial Ratio | 2.08833296 | |
DLPNO-CCSD(T) CCSD Energy | -1113.41888285 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.61180424 | |
T1 diagnostic | 0.009621297 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 199.00696 | -201.08418 | -2.07722 |
y | 115.56732 | -116.70498 | -1.13766 |
z | -26.57310 | 27.09566 | 0.52256 |
μ [Debye] | 6.16468 |
Total Energy | -1108.69479163 | Eh |
Nuclear Repulsion | 2423.14263353 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.41888285 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.61180424 |