Title: | Delta8_THC_Ag_Iso1_26 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280908 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.465400 |
O1 | C10 | 1.329252 |
O2 | C14 | 1.341316 |
O2 | H46 | 0.958892 |
C3 | C4 | 1.531455 |
C3 | C5 | 1.528083 |
C3 | C6 | 1.524012 |
C3 | H24 | 1.097856 |
C4 | C7 | 1.533175 |
C4 | C8 | 1.510401 |
C4 | H25 | 1.095749 |
C5 | C11 | 1.522759 |
C5 | C12 | 1.516591 |
C6 | C13 | 1.501921 |
C6 | H27 | 1.095454 |
C6 | H26 | 1.091883 |
C7 | C9 | 1.508321 |
C7 | H29 | 1.097710 |
C7 | H28 | 1.088942 |
C8 | C14 | 1.398760 |
C8 | C10 | 1.394911 |
C9 | C16 | 1.498913 |
C9 | C13 | 1.328197 |
C10 | C15 | 1.423443 |
C11 | H31 | 1.089770 |
C11 | H32 | 1.089387 |
C11 | H30 | 1.088979 |
C12 | H35 | 1.090227 |
C12 | H34 | 1.089382 |
C12 | H33 | 1.088663 |
C13 | H36 | 1.084734 |
C14 | C18 | 1.400506 |
C15 | Ag54 | 2.253507 |
C15 | C17 | 1.418846 |
C15 | H37 | 1.086804 |
C16 | H38 | 1.093163 |
C16 | H40 | 1.092614 |
C16 | H39 | 1.088618 |
C17 | C19 | 1.512139 |
C17 | C18 | 1.378009 |
C18 | H41 | 1.083344 |
C19 | C20 | 1.533268 |
C19 | H43 | 1.093324 |
C19 | H42 | 1.092271 |
C20 | C21 | 1.533522 |
C20 | H45 | 1.092279 |
C20 | H44 | 1.091871 |
C21 | C22 | 1.533430 |
C21 | H48 | 1.099756 |
C21 | H47 | 1.090963 |
C22 | C23 | 1.525493 |
C22 | H50 | 1.092580 |
C22 | H49 | 1.090841 |
C23 | H51 | 1.115777 |
C23 | H52 | 1.096314 |
C23 | H53 | 1.089593 |
Value | Units | |
---|---|---|
Total Energy | -1108.71247395 | Eh |
Nuclear Repulsion | 2442.45590401 | Eh |
Electronic Energy | -3551.16837796 | Eh |
One Electron Energy | -6408.10124098 | Eh |
Two Electron Energy | 2856.93286302 | Eh |
Potential Energy | -2127.44038036 | Eh |
Kinetic Energy | 1018.72790641 | Eh |
Virial Ratio | 2.08833033 | |
DLPNO-CCSD(T) CCSD Energy | -1113.4400926 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63362019 | |
T1 diagnostic | 0.010125111 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -132.34997 | 134.69919 | 2.34923 |
y | 44.40700 | -43.88601 | 0.52099 |
z | -64.45121 | 65.00180 | 0.55059 |
μ [Debye] | 6.27440 |
Total Energy | -1108.71247395 | Eh |
Nuclear Repulsion | 2442.45590401 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.4400926 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63362019 |