Title: | CBN_Ag_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280622 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H26O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.455484 |
O1 | C7 | 1.333754 |
O2 | C14 | 1.340911 |
O2 | H46 | 0.958935 |
C3 | C9 | 1.528878 |
C3 | C8 | 1.517583 |
C3 | C4 | 1.513908 |
C4 | C5 | 1.400048 |
C4 | C13 | 1.386319 |
C5 | C6 | 1.479165 |
C5 | C15 | 1.395581 |
C6 | C7 | 1.401818 |
C6 | C14 | 1.401463 |
C7 | C12 | 1.415113 |
C8 | H24 | 1.089417 |
C8 | H26 | 1.088440 |
C8 | H25 | 1.088113 |
C9 | H28 | 1.094713 |
C9 | H27 | 1.093649 |
C9 | H29 | 1.089073 |
C10 | C11 | 1.508265 |
C10 | C12 | 1.418040 |
C10 | C17 | 1.374976 |
C11 | C16 | 1.535928 |
C11 | H30 | 1.092066 |
C11 | H31 | 1.091210 |
C12 | Ag50 | 2.281922 |
C12 | H32 | 1.086332 |
C13 | C20 | 1.382753 |
C13 | H33 | 1.081641 |
C14 | C17 | 1.403466 |
C15 | C18 | 1.387846 |
C15 | H34 | 1.077875 |
C16 | C19 | 1.530337 |
C16 | H36 | 1.096082 |
C16 | H35 | 1.091336 |
C17 | H37 | 1.084475 |
C18 | C22 | 1.502839 |
C18 | C20 | 1.389541 |
C19 | C21 | 1.528983 |
C19 | H39 | 1.099948 |
C19 | H38 | 1.091634 |
C20 | H40 | 1.083329 |
C21 | C23 | 1.526552 |
C21 | H42 | 1.092267 |
C21 | H41 | 1.090597 |
C22 | H45 | 1.091546 |
C22 | H43 | 1.089768 |
C22 | H44 | 1.088847 |
C23 | H48 | 1.112478 |
C23 | H49 | 1.101423 |
C23 | H47 | 1.089426 |
Value | Units | |
---|---|---|
Total Energy | -1106.39925270 | Eh |
Nuclear Repulsion | 2371.55228113 | Eh |
Electronic Energy | -3477.95153382 | Eh |
One Electron Energy | -6263.35364390 | Eh |
Two Electron Energy | 2785.40211008 | Eh |
Potential Energy | -2122.79769200 | Eh |
Kinetic Energy | 1016.39843931 | Eh |
Virial Ratio | 2.08854875 | |
DLPNO-CCSD(T) CCSD Energy | -1111.04101973 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1111.23896279 | |
T1 diagnostic | 0.010135543 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -123.65224 | 126.05576 | 2.40353 |
y | 43.90925 | -43.65221 | 0.25704 |
z | -17.16838 | 17.95511 | 0.78674 |
μ [Debye] | 6.46136 |
Total Energy | -1106.3992527 | Eh |
Nuclear Repulsion | 2371.55228113 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1111.04101973 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1111.23896279 |