Title: | CBD_Ag_Iso1_15 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280690 |
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 | 1.348036 |
O1 | H47 | 0.967182 |
O2 | C12 | 1.353064 |
O2 | H48 | 0.958391 |
C3 | C4 | 1.550056 |
C3 | C5 | 1.534397 |
C3 | C10 | 1.510672 |
C3 | H24 | 1.093578 |
C4 | C7 | 1.513951 |
C4 | C8 | 1.512626 |
C4 | H25 | 1.091471 |
C5 | C6 | 1.525938 |
C5 | H27 | 1.092699 |
C5 | H26 | 1.090938 |
C6 | C9 | 1.506883 |
C6 | H28 | 1.095450 |
C6 | H29 | 1.092520 |
C7 | C9 | 1.333293 |
C7 | H30 | 1.085898 |
C8 | C11 | 1.408498 |
C8 | C12 | 1.394062 |
C9 | C13 | 1.497563 |
C10 | C14 | 1.497172 |
C10 | C19 | 1.358294 |
C11 | C16 | 1.403512 |
C12 | C17 | 1.397202 |
C13 | H33 | 1.092350 |
C13 | H31 | 1.091996 |
C13 | H32 | 1.088474 |
C14 | H35 | 1.092427 |
C14 | H36 | 1.089832 |
C14 | H34 | 1.088011 |
C15 | C18 | 1.508976 |
C15 | C16 | 1.406697 |
C15 | C17 | 1.382512 |
C16 | H37 | 1.083150 |
C17 | H38 | 1.084138 |
C18 | C20 | 1.536011 |
C18 | H40 | 1.092900 |
C18 | H39 | 1.091807 |
C19 | Ag54 | 2.338433 |
C19 | H42 | 1.086742 |
C19 | H41 | 1.084032 |
C20 | C21 | 1.530091 |
C20 | H43 | 1.094167 |
C20 | H44 | 1.090857 |
C21 | C22 | 1.527934 |
C21 | H46 | 1.093524 |
C21 | H45 | 1.093099 |
C22 | C23 | 1.525844 |
C22 | H50 | 1.095293 |
C22 | H49 | 1.091577 |
C23 | H53 | 1.105564 |
C23 | H51 | 1.093587 |
C23 | H52 | 1.091178 |
Value | Units | |
---|---|---|
Total Energy | -1108.70344798 | Eh |
Nuclear Repulsion | 2516.59878986 | Eh |
Electronic Energy | -3625.30223784 | Eh |
One Electron Energy | -6555.33464331 | Eh |
Two Electron Energy | 2930.03240547 | Eh |
Potential Energy | -2127.41729539 | Eh |
Kinetic Energy | 1018.71384741 | Eh |
Virial Ratio | 2.08833649 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44253914 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63727624 | |
T1 diagnostic | 0.009793607 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -63.44582 | 63.87470 | 0.42889 |
y | 53.31899 | -54.06321 | -0.74422 |
z | -47.94882 | 47.46679 | -0.48203 |
μ [Debye] | 2.50359 |
Total Energy | -1108.70344798 | Eh |
Nuclear Repulsion | 2516.59878986 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44253914 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63727624 |