Title: | CBC_Ag_Iso1_107 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280774 |
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 | C3 | 1.453386 |
O1 | C6 | 1.342071 |
O2 | C15 | 1.339967 |
O2 | H47 | 0.958432 |
C3 | C4 | 1.540093 |
C3 | C7 | 1.516576 |
C3 | C5 | 1.507839 |
C4 | C8 | 1.540105 |
C4 | H24 | 1.093028 |
C4 | H25 | 1.090770 |
C5 | C11 | 1.328062 |
C5 | H26 | 1.082180 |
C6 | C13 | 1.411318 |
C6 | C9 | 1.394326 |
C7 | H27 | 1.089750 |
C7 | H29 | 1.089223 |
C7 | H28 | 1.088745 |
C8 | C18 | 1.511057 |
C8 | H31 | 1.093089 |
C8 | H30 | 1.090321 |
C9 | C11 | 1.460500 |
C9 | C15 | 1.401626 |
C10 | C12 | 1.508173 |
C10 | C13 | 1.413028 |
C10 | C16 | 1.381817 |
C11 | H32 | 1.083990 |
C12 | C14 | 1.533754 |
C12 | H33 | 1.091773 |
C12 | H34 | 1.091669 |
C13 | Ag54 | 2.307229 |
C13 | H35 | 1.086753 |
C14 | C17 | 1.527191 |
C14 | H36 | 1.091851 |
C14 | H37 | 1.091193 |
C15 | C16 | 1.394082 |
C16 | H38 | 1.081844 |
C17 | C19 | 1.531719 |
C17 | H40 | 1.104228 |
C17 | H39 | 1.092581 |
C18 | Ag54 | 2.332255 |
C18 | C20 | 1.364613 |
C18 | H41 | 1.088922 |
C19 | C21 | 1.523825 |
C19 | H42 | 1.100235 |
C19 | H43 | 1.093526 |
C20 | Ag54 | 2.423946 |
C20 | C22 | 1.506695 |
C20 | C23 | 1.504570 |
C21 | H45 | 1.091268 |
C21 | H44 | 1.090300 |
C21 | H46 | 1.089371 |
C22 | H50 | 1.092722 |
C22 | H48 | 1.090314 |
C22 | H49 | 1.088989 |
C23 | H51 | 1.093091 |
C23 | H53 | 1.090353 |
C23 | H52 | 1.087926 |
Value | Units | |
---|---|---|
Total Energy | -1115.67016939 | Eh |
Nuclear Repulsion | 2514.54832702 | Eh |
Electronic Energy | -3630.21849641 | Eh |
One Electron Energy | -6552.96075085 | Eh |
Two Electron Energy | 2922.74225445 | Eh |
Potential Energy | -2136.04723927 | Eh |
Kinetic Energy | 1020.37706988 | Eh |
Virial Ratio | 2.09339008 | |
Dispersion correction | -0.032668892 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 22.56031 | -22.20769 | 0.35262 |
y | -30.67322 | 31.84791 | 1.17469 |
z | -17.46740 | 17.92394 | 0.45654 |
μ [Debye] | 3.32643 |
Total Energy | -1115.67016939 | Eh |
Nuclear Repulsion | 2514.54832702 | Eh |
Zero point vibrational energy | 0.47109923 | Eh |
Dispersion correction | -0.032668892 | Eh |