Title: | CBD_Ag_Iso4_22 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280665 |
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 | 1.359214 |
O1 | H47 | 0.958436 |
O2 | C12 | 1.350224 |
O2 | H48 | 0.966370 |
C3 | C4 | 1.544028 |
C3 | C5 | 1.538938 |
C3 | C10 | 1.514960 |
C3 | H24 | 1.095142 |
C4 | C8 | 1.521236 |
C4 | C7 | 1.517302 |
C4 | H25 | 1.091697 |
C5 | C6 | 1.522106 |
C5 | H27 | 1.093383 |
C5 | H26 | 1.089506 |
C6 | C9 | 1.503873 |
C6 | H28 | 1.095553 |
C6 | H29 | 1.092526 |
C7 | C9 | 1.332009 |
C7 | H30 | 1.085805 |
C8 | C11 | 1.409138 |
C8 | C12 | 1.407466 |
C9 | C13 | 1.497630 |
C10 | C14 | 1.506122 |
C10 | C19 | 1.357894 |
C11 | C16 | 1.389824 |
C12 | C17 | 1.392283 |
C13 | H31 | 1.092363 |
C13 | H32 | 1.092020 |
C13 | H33 | 1.088465 |
C14 | H34 | 1.091012 |
C14 | H36 | 1.090854 |
C14 | H35 | 1.088363 |
C15 | C18 | 1.508765 |
C15 | C16 | 1.394781 |
C15 | C17 | 1.384603 |
C16 | H37 | 1.085005 |
C17 | H38 | 1.082178 |
C18 | C20 | 1.538235 |
C18 | H39 | 1.092192 |
C18 | H40 | 1.091764 |
C19 | Ag54 | 2.333919 |
C19 | H41 | 1.084171 |
C19 | H42 | 1.083885 |
C20 | C21 | 1.530669 |
C20 | H44 | 1.094479 |
C20 | H43 | 1.090993 |
C21 | C22 | 1.528065 |
C21 | H45 | 1.093709 |
C21 | H46 | 1.092938 |
C22 | C23 | 1.525761 |
C22 | H50 | 1.091537 |
C22 | H49 | 1.090631 |
C23 | H53 | 1.106703 |
C23 | H51 | 1.106439 |
C23 | H52 | 1.090113 |
Value | Units | |
---|---|---|
Total Energy | -1108.69901907 | Eh |
Nuclear Repulsion | 2508.36510230 | Eh |
Electronic Energy | -3617.06412137 | Eh |
One Electron Energy | -6539.06893246 | Eh |
Two Electron Energy | 2922.00481109 | Eh |
Potential Energy | -2127.39705028 | Eh |
Kinetic Energy | 1018.69803121 | Eh |
Virial Ratio | 2.08834903 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43927741 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63415428 | |
T1 diagnostic | 0.009680928 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -62.11664 | 62.57916 | 0.46252 |
y | 84.25781 | -85.29174 | -1.03393 |
z | 24.89452 | -25.40904 | -0.51452 |
μ [Debye] | 3.16213 |
Total Energy | -1108.69901907 | Eh |
Nuclear Repulsion | 2508.3651023 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43927741 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63415428 |