Title: | CBC_Ag_Iso1_15 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280765 |
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 | 1.455970 |
O1 | C6 | 1.340002 |
O2 | C15 | 1.340347 |
O2 | H47 | 0.958782 |
C3 | C4 | 1.538721 |
C3 | C7 | 1.516820 |
C3 | C5 | 1.506873 |
C4 | C8 | 1.538353 |
C4 | H24 | 1.093749 |
C4 | H25 | 1.090675 |
C5 | C11 | 1.327392 |
C5 | H26 | 1.082390 |
C6 | C13 | 1.413314 |
C6 | C9 | 1.393925 |
C7 | H29 | 1.089791 |
C7 | H28 | 1.089216 |
C7 | H27 | 1.088711 |
C8 | C18 | 1.509413 |
C8 | H31 | 1.093341 |
C8 | H30 | 1.089833 |
C9 | C11 | 1.458844 |
C9 | C15 | 1.396211 |
C10 | C12 | 1.505478 |
C10 | C13 | 1.414673 |
C10 | C16 | 1.379722 |
C11 | H32 | 1.080712 |
C12 | C14 | 1.532929 |
C12 | H33 | 1.091740 |
C12 | H34 | 1.091280 |
C13 | Ag54 | 2.323052 |
C13 | H35 | 1.087600 |
C14 | C17 | 1.524320 |
C14 | H37 | 1.098905 |
C14 | H36 | 1.092422 |
C15 | C16 | 1.397999 |
C16 | H38 | 1.083992 |
C17 | C19 | 1.525863 |
C17 | H40 | 1.097202 |
C17 | H39 | 1.093216 |
C18 | Ag54 | 2.352726 |
C18 | C20 | 1.363919 |
C18 | H41 | 1.089083 |
C19 | C21 | 1.522637 |
C19 | H43 | 1.093066 |
C19 | H42 | 1.091320 |
C20 | C23 | 1.504455 |
C20 | C22 | 1.504345 |
C21 | H44 | 1.097916 |
C21 | H45 | 1.092770 |
C21 | H46 | 1.089869 |
C22 | H49 | 1.092974 |
C22 | H50 | 1.089108 |
C22 | H48 | 1.088692 |
C23 | H52 | 1.093148 |
C23 | H51 | 1.090253 |
C23 | H53 | 1.087815 |
Value | Units | |
---|---|---|
Total Energy | -1115.66838384 | Eh |
Nuclear Repulsion | 2524.20522989 | Eh |
Electronic Energy | -3639.87361373 | Eh |
One Electron Energy | -6572.57102285 | Eh |
Two Electron Energy | 2932.69740912 | Eh |
Potential Energy | -2136.08453832 | Eh |
Kinetic Energy | 1020.41615448 | Eh |
Virial Ratio | 2.09334645 | |
Dispersion correction | -0.032491855 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 24.88399 | -25.38813 | -0.50415 |
y | -34.58874 | 35.33955 | 0.75081 |
z | 1.64192 | -1.31116 | 0.33075 |
μ [Debye] | 2.44763 |
Total Energy | -1115.66838384 | Eh |
Nuclear Repulsion | 2524.20522989 | Eh |
Zero point vibrational energy | 0.47117231 | Eh |
Dispersion correction | -0.032491855 | Eh |