Title: | CBD_Ag_Iso2_126 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280707 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | Ag54 | 2.310530 |
O1 | C11 | 1.397757 |
O1 | H47 | 0.959264 |
O2 | C12 | 1.354308 |
O2 | H48 | 0.957836 |
C3 | C4 | 1.540354 |
C3 | C5 | 1.530280 |
C3 | C10 | 1.520364 |
C3 | H24 | 1.096792 |
C4 | C8 | 1.518810 |
C4 | C7 | 1.515298 |
C4 | H25 | 1.092695 |
C5 | C6 | 1.526690 |
C5 | H27 | 1.092513 |
C5 | H26 | 1.089898 |
C6 | C9 | 1.515268 |
C6 | H28 | 1.094870 |
C6 | H29 | 1.092556 |
C7 | Ag54 | 2.308488 |
C7 | C9 | 1.365486 |
C7 | H30 | 1.088536 |
C8 | C12 | 1.403715 |
C8 | C11 | 1.390423 |
C9 | Ag54 | 2.449243 |
C9 | C13 | 1.504785 |
C10 | C14 | 1.499989 |
C10 | C19 | 1.325851 |
C11 | C16 | 1.382795 |
C12 | C17 | 1.386097 |
C13 | H31 | 1.092528 |
C13 | H33 | 1.090746 |
C13 | H32 | 1.089263 |
C14 | H36 | 1.093781 |
C14 | H34 | 1.093076 |
C14 | H35 | 1.088204 |
C15 | C18 | 1.505268 |
C15 | C17 | 1.387125 |
C15 | C16 | 1.386806 |
C16 | H37 | 1.084819 |
C17 | H38 | 1.084696 |
C18 | C20 | 1.534974 |
C18 | H39 | 1.092008 |
C18 | H40 | 1.091399 |
C19 | H42 | 1.083609 |
C19 | H41 | 1.082158 |
C20 | C21 | 1.528123 |
C20 | H44 | 1.093047 |
C20 | H43 | 1.091806 |
C21 | C22 | 1.528842 |
C21 | H45 | 1.094682 |
C21 | H46 | 1.093327 |
C22 | C23 | 1.523976 |
C22 | H50 | 1.094862 |
C22 | H49 | 1.092638 |
C23 | H53 | 1.091737 |
C23 | H51 | 1.091344 |
C23 | H52 | 1.090032 |
Value | Units | |
---|---|---|
Total Energy | -1115.64855117 | Eh |
Nuclear Repulsion | 2426.79770147 | Eh |
Electronic Energy | -3542.44625264 | Eh |
One Electron Energy | -6379.83146654 | Eh |
Two Electron Energy | 2837.38521391 | Eh |
Potential Energy | -2136.21445747 | Eh |
Kinetic Energy | 1020.56590631 | Eh |
Virial Ratio | 2.09316659 | |
Dispersion correction | -0.031397032 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -187.62962 | 189.51747 | 1.88785 |
y | -114.68690 | 115.66937 | 0.98247 |
z | 13.38533 | -13.28165 | 0.10368 |
μ [Debye] | 5.41586 |
Total Energy | -1115.64855117 | Eh |
Nuclear Repulsion | 2426.79770147 | Eh |
Zero point vibrational energy | 0.47212152 | Eh |
Dispersion correction | -0.031397032 | Eh |