Title: | CBD_Ag_Iso1_12 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280691 |
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 | 1.343145 |
O1 | H47 | 0.968222 |
O2 | C12 | 1.356092 |
O2 | H48 | 0.958617 |
C3 | C4 | 1.551721 |
C3 | C5 | 1.535136 |
C3 | C10 | 1.514371 |
C3 | H24 | 1.094762 |
C4 | C8 | 1.514615 |
C4 | C7 | 1.512565 |
C4 | H25 | 1.091506 |
C5 | C6 | 1.522214 |
C5 | H27 | 1.092773 |
C5 | H26 | 1.091372 |
C6 | C9 | 1.505557 |
C6 | H28 | 1.095512 |
C6 | H29 | 1.092198 |
C7 | C9 | 1.332953 |
C7 | H30 | 1.086151 |
C8 | C12 | 1.406156 |
C8 | C11 | 1.399505 |
C9 | C13 | 1.497498 |
C10 | C14 | 1.500499 |
C10 | C19 | 1.360655 |
C11 | C16 | 1.400240 |
C12 | C17 | 1.400676 |
C13 | H31 | 1.092388 |
C13 | H32 | 1.091973 |
C13 | H33 | 1.088497 |
C14 | H35 | 1.091809 |
C14 | H36 | 1.088806 |
C14 | H34 | 1.088300 |
C15 | C18 | 1.507907 |
C15 | C17 | 1.408384 |
C15 | C16 | 1.378472 |
C16 | H37 | 1.081981 |
C17 | H38 | 1.084973 |
C18 | C20 | 1.535847 |
C18 | H39 | 1.092850 |
C18 | H40 | 1.091431 |
C19 | Ag54 | 2.309842 |
C19 | H42 | 1.085514 |
C19 | H41 | 1.084970 |
C20 | C21 | 1.528084 |
C20 | H44 | 1.095395 |
C20 | H43 | 1.090978 |
C21 | C22 | 1.528305 |
C21 | H46 | 1.094086 |
C21 | H45 | 1.092852 |
C22 | C23 | 1.523431 |
C22 | H49 | 1.111746 |
C22 | H50 | 1.098916 |
C23 | H52 | 1.090419 |
C23 | H51 | 1.090370 |
C23 | H53 | 1.090243 |
Value | Units | |
---|---|---|
Total Energy | -1108.70529701 | Eh |
Nuclear Repulsion | 2514.15242203 | Eh |
Electronic Energy | -3622.85771903 | Eh |
One Electron Energy | -6550.36706552 | Eh |
Two Electron Energy | 2927.50934649 | Eh |
Potential Energy | -2127.40674461 | Eh |
Kinetic Energy | 1018.70144760 | Eh |
Virial Ratio | 2.08835155 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44502766 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64002436 | |
T1 diagnostic | 0.009783761 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -74.50242 | 74.88748 | 0.38506 |
y | 57.96346 | -58.79532 | -0.83186 |
z | 36.74478 | -37.51728 | -0.77250 |
μ [Debye] | 3.04700 |
Total Energy | -1108.70529701 | Eh |
Nuclear Repulsion | 2514.15242203 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44502766 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.64002436 |