Title: | Delta8_THC_Ag_Iso1_20 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280910 |
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 | 1.457811 |
O1 | C10 | 1.335215 |
O2 | C14 | 1.340308 |
O2 | H46 | 0.958522 |
C3 | C4 | 1.534292 |
C3 | C5 | 1.527328 |
C3 | C6 | 1.523485 |
C3 | H24 | 1.096184 |
C4 | C7 | 1.538096 |
C4 | C8 | 1.514712 |
C4 | H25 | 1.098948 |
C5 | C11 | 1.524398 |
C5 | C12 | 1.516971 |
C6 | C13 | 1.501588 |
C6 | H27 | 1.095808 |
C6 | H26 | 1.091668 |
C7 | C9 | 1.509858 |
C7 | H29 | 1.095494 |
C7 | H28 | 1.093336 |
C8 | C14 | 1.403334 |
C8 | C10 | 1.394155 |
C9 | C16 | 1.498810 |
C9 | C13 | 1.328025 |
C10 | C15 | 1.422260 |
C11 | H32 | 1.091460 |
C11 | H30 | 1.091213 |
C11 | H31 | 1.088797 |
C12 | H35 | 1.089645 |
C12 | H34 | 1.089512 |
C12 | H33 | 1.088676 |
C13 | H36 | 1.084524 |
C14 | C18 | 1.396469 |
C15 | Ag54 | 2.270717 |
C15 | C17 | 1.419474 |
C15 | H37 | 1.085550 |
C16 | H39 | 1.092884 |
C16 | H40 | 1.092846 |
C16 | H38 | 1.088357 |
C17 | C19 | 1.510948 |
C17 | C18 | 1.380188 |
C18 | H41 | 1.082229 |
C19 | C20 | 1.541181 |
C19 | H43 | 1.091788 |
C19 | H42 | 1.090253 |
C20 | C21 | 1.534986 |
C20 | H45 | 1.093817 |
C20 | H44 | 1.090095 |
C21 | C22 | 1.527797 |
C21 | H48 | 1.103634 |
C21 | H47 | 1.090958 |
C22 | C23 | 1.525163 |
C22 | H50 | 1.092232 |
C22 | H49 | 1.090604 |
C23 | H53 | 1.117028 |
C23 | H51 | 1.097245 |
C23 | H52 | 1.089468 |
Value | Units | |
---|---|---|
Total Energy | -1108.70972348 | Eh |
Nuclear Repulsion | 2452.08176724 | Eh |
Electronic Energy | -3560.79149072 | Eh |
One Electron Energy | -6426.46768852 | Eh |
Two Electron Energy | 2865.67619780 | Eh |
Potential Energy | -2127.42994138 | Eh |
Kinetic Energy | 1018.72021790 | Eh |
Virial Ratio | 2.08833584 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44181917 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63598538 | |
T1 diagnostic | 0.010102915 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -146.40199 | 148.10361 | 1.70162 |
y | 33.63940 | -33.97975 | -0.34035 |
z | 43.91024 | -44.79921 | -0.88896 |
μ [Debye] | 4.95593 |
Total Energy | -1108.70972348 | Eh |
Nuclear Repulsion | 2452.08176724 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44181917 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63598538 |