Title: | Delta8_THC_Ag_Iso1_47 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280925 |
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 | 1.461234 |
O1 | C10 | 1.331062 |
O2 | C14 | 1.341146 |
O2 | H46 | 0.958948 |
C3 | C4 | 1.533314 |
C3 | C5 | 1.527274 |
C3 | C6 | 1.524129 |
C3 | H24 | 1.096517 |
C4 | C7 | 1.534345 |
C4 | C8 | 1.513377 |
C4 | H25 | 1.096498 |
C5 | C11 | 1.523885 |
C5 | C12 | 1.516656 |
C6 | C13 | 1.501698 |
C6 | H27 | 1.095896 |
C6 | H26 | 1.091809 |
C7 | C9 | 1.508159 |
C7 | H29 | 1.096620 |
C7 | H28 | 1.088259 |
C8 | C14 | 1.402491 |
C8 | C10 | 1.392293 |
C9 | C16 | 1.498852 |
C9 | C13 | 1.328024 |
C10 | C15 | 1.425159 |
C11 | H32 | 1.091349 |
C11 | H30 | 1.091265 |
C11 | H31 | 1.088739 |
C12 | H33 | 1.089635 |
C12 | H34 | 1.089631 |
C12 | H35 | 1.088639 |
C13 | H36 | 1.084641 |
C14 | C18 | 1.398692 |
C15 | Ag54 | 2.275168 |
C15 | C17 | 1.416022 |
C15 | H37 | 1.086646 |
C16 | H40 | 1.092964 |
C16 | H39 | 1.092654 |
C16 | H38 | 1.088623 |
C17 | C19 | 1.509478 |
C17 | C18 | 1.379900 |
C18 | H41 | 1.084236 |
C19 | C20 | 1.534111 |
C19 | H43 | 1.092682 |
C19 | H42 | 1.091851 |
C20 | C21 | 1.526733 |
C20 | H45 | 1.092788 |
C20 | H44 | 1.090429 |
C21 | C22 | 1.531115 |
C21 | H48 | 1.108819 |
C21 | H47 | 1.103319 |
C22 | C23 | 1.523417 |
C22 | H49 | 1.093178 |
C22 | H50 | 1.092111 |
C23 | H52 | 1.091984 |
C23 | H51 | 1.090067 |
C23 | H53 | 1.089202 |
Value | Units | |
---|---|---|
Total Energy | -1115.66286864 | Eh |
Nuclear Repulsion | 2430.59334891 | Eh |
Electronic Energy | -3546.25621755 | Eh |
One Electron Energy | -6386.37042171 | Eh |
Two Electron Energy | 2840.11420416 | Eh |
Potential Energy | -2136.29000532 | Eh |
Kinetic Energy | 1020.62713668 | Eh |
Virial Ratio | 2.09311504 | |
Dispersion correction | -0.030590254 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -139.81306 | 141.86258 | 2.04952 |
y | 64.35982 | -64.03229 | 0.32753 |
z | 38.70372 | -39.43277 | -0.72904 |
μ [Debye] | 5.59156 |
Total Energy | -1115.66286864 | Eh |
Nuclear Repulsion | 2430.59334891 | Eh |
Zero point vibrational energy | 0.47347554 | Eh |
Dispersion correction | -0.030590254 | Eh |