Title: | CBN_Ag_22 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280620 |
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 | 1.453489 |
O1 | C7 | 1.336631 |
O2 | C14 | 1.341588 |
O2 | H46 | 0.958913 |
C3 | C8 | 1.530212 |
C3 | C9 | 1.517610 |
C3 | C4 | 1.514473 |
C4 | C5 | 1.400467 |
C4 | C13 | 1.386291 |
C5 | C6 | 1.479177 |
C5 | C15 | 1.395616 |
C6 | C7 | 1.402774 |
C6 | C14 | 1.401848 |
C7 | C12 | 1.414357 |
C8 | H25 | 1.096733 |
C8 | H26 | 1.094698 |
C8 | H24 | 1.089047 |
C9 | H27 | 1.089424 |
C9 | H28 | 1.088373 |
C9 | H29 | 1.088081 |
C10 | C11 | 1.508249 |
C10 | C12 | 1.416335 |
C10 | C17 | 1.375644 |
C11 | C16 | 1.538977 |
C11 | H31 | 1.092477 |
C11 | H30 | 1.091490 |
C12 | Ag50 | 2.293847 |
C12 | H32 | 1.085899 |
C13 | C20 | 1.382797 |
C13 | H33 | 1.081649 |
C14 | C17 | 1.402690 |
C15 | C18 | 1.387936 |
C15 | H34 | 1.077824 |
C16 | C19 | 1.532934 |
C16 | H35 | 1.096504 |
C16 | H36 | 1.091014 |
C17 | H37 | 1.084668 |
C18 | C22 | 1.502748 |
C18 | C20 | 1.389586 |
C19 | C21 | 1.531031 |
C19 | H39 | 1.093279 |
C19 | H38 | 1.092848 |
C20 | H40 | 1.083326 |
C21 | C23 | 1.529635 |
C21 | H42 | 1.093891 |
C21 | H41 | 1.091307 |
C22 | H43 | 1.091483 |
C22 | H45 | 1.089844 |
C22 | H44 | 1.088800 |
C23 | H49 | 1.114027 |
C23 | H47 | 1.093200 |
C23 | H48 | 1.091109 |
Value | Units | |
---|---|---|
Total Energy | -1106.39287333 | Eh |
Nuclear Repulsion | 2386.38143956 | Eh |
Electronic Energy | -3492.77431289 | Eh |
One Electron Energy | -6292.84046803 | Eh |
Two Electron Energy | 2800.06615515 | Eh |
Potential Energy | -2122.79692328 | Eh |
Kinetic Energy | 1016.40404995 | Eh |
Virial Ratio | 2.08853647 | |
DLPNO-CCSD(T) CCSD Energy | -1111.03469791 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1111.23254457 | |
T1 diagnostic | 0.010038461 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -117.48571 | 119.54756 | 2.06185 |
y | 57.64048 | -57.46754 | 0.17293 |
z | 24.53064 | -25.50978 | -0.97915 |
μ [Debye] | 5.81836 |
Total Energy | -1106.39287333 | Eh |
Nuclear Repulsion | 2386.38143956 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1111.03469791 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1111.23254457 |