Title: | CBD_Ag_Iso1_18 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280688 |
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 | 1.347899 |
O1 | H47 | 0.966227 |
O2 | C12 | 1.352044 |
O2 | H48 | 0.958039 |
C3 | C4 | 1.551090 |
C3 | C5 | 1.534665 |
C3 | C10 | 1.512476 |
C3 | H24 | 1.092798 |
C4 | C7 | 1.513956 |
C4 | C8 | 1.513904 |
C4 | H25 | 1.094952 |
C5 | C6 | 1.525937 |
C5 | H27 | 1.093006 |
C5 | H26 | 1.090711 |
C6 | C9 | 1.506374 |
C6 | H28 | 1.095346 |
C6 | H29 | 1.092457 |
C7 | C9 | 1.333385 |
C7 | H30 | 1.086084 |
C8 | C11 | 1.408251 |
C8 | C12 | 1.395651 |
C9 | C13 | 1.497309 |
C10 | C14 | 1.497781 |
C10 | C19 | 1.356906 |
C11 | C16 | 1.400827 |
C12 | C17 | 1.397464 |
C13 | H32 | 1.092265 |
C13 | H33 | 1.091908 |
C13 | H31 | 1.088424 |
C14 | H35 | 1.092219 |
C14 | H36 | 1.090178 |
C14 | H34 | 1.087782 |
C15 | C18 | 1.507120 |
C15 | C16 | 1.410902 |
C15 | C17 | 1.379650 |
C16 | H37 | 1.083131 |
C17 | H38 | 1.081576 |
C18 | C20 | 1.531873 |
C18 | H40 | 1.092360 |
C18 | H39 | 1.091178 |
C19 | Ag54 | 2.350316 |
C19 | H42 | 1.086667 |
C19 | H41 | 1.084192 |
C20 | C21 | 1.526276 |
C20 | H43 | 1.093620 |
C20 | H44 | 1.091448 |
C21 | C22 | 1.526685 |
C21 | H45 | 1.106657 |
C21 | H46 | 1.092247 |
C22 | C23 | 1.523235 |
C22 | H49 | 1.092692 |
C22 | H50 | 1.091151 |
C23 | H53 | 1.105607 |
C23 | H52 | 1.092542 |
C23 | H51 | 1.089573 |
Value | Units | |
---|---|---|
Total Energy | -1108.70323411 | Eh |
Nuclear Repulsion | 2512.33608629 | Eh |
Electronic Energy | -3621.03932040 | Eh |
One Electron Energy | -6546.33562758 | Eh |
Two Electron Energy | 2925.29630718 | Eh |
Potential Energy | -2127.42199504 | Eh |
Kinetic Energy | 1018.71876094 | Eh |
Virial Ratio | 2.08833103 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44245588 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63739315 | |
T1 diagnostic | 0.009859785 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -76.15087 | 75.78490 | -0.36597 |
y | 44.09216 | -44.96702 | -0.87486 |
z | -28.88715 | 28.95660 | 0.06945 |
μ [Debye] | 2.41689 |
Total Energy | -1108.70323411 | Eh |
Nuclear Repulsion | 2512.33608629 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44245588 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63739315 |