Title: | exo_THC_Ag_Iso2_19 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280819 |
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 | C5 | 1.449305 |
O1 | C11 | 1.352683 |
O2 | C14 | 1.399263 |
O2 | H53 | 0.959318 |
C3 | C5 | 1.534687 |
C3 | C6 | 1.529924 |
C3 | C4 | 1.527856 |
C3 | H24 | 1.094908 |
C4 | C7 | 1.545585 |
C4 | C8 | 1.488469 |
C4 | H25 | 1.110272 |
C5 | C12 | 1.525067 |
C5 | C13 | 1.517622 |
C6 | C9 | 1.543210 |
C6 | H27 | 1.093513 |
C6 | H26 | 1.089527 |
C7 | C10 | 1.500668 |
C7 | H29 | 1.091592 |
C7 | H28 | 1.088893 |
C8 | C11 | 1.392350 |
C8 | C14 | 1.388992 |
C9 | C10 | 1.504905 |
C9 | H30 | 1.096615 |
C9 | H31 | 1.089587 |
C10 | C17 | 1.356524 |
C11 | C15 | 1.388943 |
C12 | H34 | 1.090607 |
C12 | H32 | 1.089747 |
C12 | H33 | 1.089022 |
C13 | H35 | 1.089833 |
C13 | H37 | 1.089563 |
C13 | H36 | 1.088927 |
C14 | C18 | 1.377752 |
C15 | C16 | 1.386257 |
C15 | H38 | 1.082166 |
C16 | C19 | 1.503845 |
C16 | C18 | 1.396383 |
C17 | Ag54 | 2.386517 |
C17 | H39 | 1.088842 |
C17 | H40 | 1.082955 |
C18 | H41 | 1.085028 |
C19 | C20 | 1.531367 |
C19 | H43 | 1.092853 |
C19 | H42 | 1.092022 |
C20 | C21 | 1.522985 |
C20 | H45 | 1.094921 |
C20 | H44 | 1.094317 |
C21 | C22 | 1.524154 |
C21 | H47 | 1.095420 |
C21 | H46 | 1.095177 |
C22 | C23 | 1.522668 |
C22 | H49 | 1.094406 |
C22 | H48 | 1.094191 |
C23 | H52 | 1.091798 |
C23 | H51 | 1.091684 |
C23 | H50 | 1.090046 |
Value | Units | |
---|---|---|
Total Energy | -1115.66511718 | Eh |
Nuclear Repulsion | 2367.74603786 | Eh |
Electronic Energy | -3483.41115504 | Eh |
One Electron Energy | -6261.40320951 | Eh |
Two Electron Energy | 2777.99205447 | Eh |
Potential Energy | -2136.25376656 | Eh |
Kinetic Energy | 1020.58864938 | Eh |
Virial Ratio | 2.09315846 | |
Dispersion correction | -0.029297873 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 144.61308 | -147.02723 | -2.41416 |
y | 30.35758 | -31.07579 | -0.71821 |
z | -215.58208 | 218.01155 | 2.42947 |
μ [Debye] | 8.89495 |
Total Energy | -1115.66511718 | Eh |
Nuclear Repulsion | 2367.74603786 | Eh |
Zero point vibrational energy | 0.47421137 | Eh |
Dispersion correction | -0.029297873 | Eh |