Title: | Delta8_THC_Ag_Iso1_42 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280927 |
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 | 1.466345 |
O1 | C10 | 1.329595 |
O2 | C14 | 1.341179 |
O2 | H46 | 0.958962 |
C3 | C4 | 1.531035 |
C3 | C5 | 1.528016 |
C3 | C6 | 1.523913 |
C3 | H24 | 1.098084 |
C4 | C7 | 1.533104 |
C4 | C8 | 1.510043 |
C4 | H25 | 1.095607 |
C5 | C11 | 1.522614 |
C5 | C12 | 1.516472 |
C6 | C13 | 1.502182 |
C6 | H27 | 1.095403 |
C6 | H26 | 1.091838 |
C7 | C9 | 1.508293 |
C7 | H29 | 1.097902 |
C7 | H28 | 1.089114 |
C8 | C10 | 1.399477 |
C8 | C14 | 1.395292 |
C9 | C16 | 1.499032 |
C9 | C13 | 1.328275 |
C10 | C15 | 1.422942 |
C11 | H32 | 1.089794 |
C11 | H30 | 1.089303 |
C11 | H31 | 1.089005 |
C12 | H33 | 1.090266 |
C12 | H35 | 1.089352 |
C12 | H34 | 1.088669 |
C13 | H36 | 1.084687 |
C14 | C18 | 1.404140 |
C15 | Ag54 | 2.266244 |
C15 | C17 | 1.422104 |
C15 | H37 | 1.086245 |
C16 | H39 | 1.093198 |
C16 | H38 | 1.092653 |
C16 | H40 | 1.088567 |
C17 | C19 | 1.509466 |
C17 | C18 | 1.374252 |
C18 | H41 | 1.084124 |
C19 | C20 | 1.534540 |
C19 | H42 | 1.091996 |
C19 | H43 | 1.091056 |
C20 | C21 | 1.534795 |
C20 | H45 | 1.098714 |
C20 | H44 | 1.090596 |
C21 | C22 | 1.526420 |
C21 | H48 | 1.095400 |
C21 | H47 | 1.091939 |
C22 | C23 | 1.519427 |
C22 | H50 | 1.123482 |
C22 | H49 | 1.092595 |
C23 | H51 | 1.091064 |
C23 | H53 | 1.090466 |
C23 | H52 | 1.089114 |
Value | Units | |
---|---|---|
Total Energy | -1115.66217357 | Eh |
Nuclear Repulsion | 2459.94494492 | Eh |
Electronic Energy | -3575.60711849 | Eh |
One Electron Energy | -6445.32740082 | Eh |
Two Electron Energy | 2869.72028233 | Eh |
Potential Energy | -2136.29027172 | Eh |
Kinetic Energy | 1020.62809815 | Eh |
Virial Ratio | 2.09311332 | |
Dispersion correction | -0.030767203 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -124.89626 | 126.71615 | 1.81989 |
y | 37.88798 | -37.15127 | 0.73671 |
z | -63.34011 | 63.68969 | 0.34958 |
μ [Debye] | 5.06894 |
Total Energy | -1115.66217357 | Eh |
Nuclear Repulsion | 2459.94494492 | Eh |
Zero point vibrational energy | 0.47308336 | Eh |
Dispersion correction | -0.030767203 | Eh |