Title: | Delta8_THC_Ag_Iso2_13 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280898 |
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 | 1.461437 |
O1 | C10 | 1.331849 |
O2 | C14 | 1.347166 |
O2 | H46 | 0.959212 |
C3 | C4 | 1.531259 |
C3 | C5 | 1.529947 |
C3 | C6 | 1.524792 |
C3 | H24 | 1.099341 |
C4 | C7 | 1.530908 |
C4 | C8 | 1.513629 |
C4 | H25 | 1.095485 |
C5 | C11 | 1.523270 |
C5 | C12 | 1.516746 |
C6 | C13 | 1.501141 |
C6 | H27 | 1.095169 |
C6 | H26 | 1.091484 |
C7 | C9 | 1.506887 |
C7 | H29 | 1.111614 |
C7 | H28 | 1.089212 |
C8 | Ag54 | 2.415655 |
C8 | C14 | 1.426072 |
C8 | C10 | 1.421190 |
C9 | C16 | 1.498401 |
C9 | C13 | 1.328150 |
C10 | C15 | 1.400288 |
C11 | H32 | 1.090274 |
C11 | H30 | 1.089130 |
C11 | H31 | 1.088957 |
C12 | H35 | 1.090171 |
C12 | H34 | 1.089076 |
C12 | H33 | 1.088692 |
C13 | H36 | 1.084663 |
C14 | C18 | 1.386721 |
C15 | C17 | 1.382241 |
C15 | H37 | 1.081827 |
C16 | H40 | 1.093381 |
C16 | H39 | 1.092497 |
C16 | H38 | 1.088351 |
C17 | C19 | 1.506204 |
C17 | C18 | 1.397367 |
C18 | H41 | 1.084405 |
C19 | C20 | 1.541447 |
C19 | H43 | 1.091156 |
C19 | H42 | 1.090711 |
C20 | C21 | 1.527648 |
C20 | H44 | 1.093336 |
C20 | H45 | 1.091131 |
C21 | C22 | 1.525930 |
C21 | H47 | 1.103813 |
C21 | H48 | 1.092948 |
C22 | C23 | 1.521951 |
C22 | H49 | 1.092606 |
C22 | H50 | 1.091453 |
C23 | H51 | 1.119892 |
C23 | H52 | 1.090613 |
C23 | H53 | 1.089319 |
Value | Units | |
---|---|---|
Total Energy | -1108.70701335 | Eh |
Nuclear Repulsion | 2514.48919898 | Eh |
Electronic Energy | -3623.19621233 | Eh |
One Electron Energy | -6551.03912078 | Eh |
Two Electron Energy | 2927.84290845 | Eh |
Potential Energy | -2127.49408152 | Eh |
Kinetic Energy | 1018.78706817 | Eh |
Virial Ratio | 2.08826177 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43950428 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63307057 | |
T1 diagnostic | 0.009912406 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -47.04181 | 48.11155 | 1.06974 |
y | 16.41119 | -17.27774 | -0.86655 |
z | 78.31476 | -79.01042 | -0.69566 |
μ [Debye] | 3.92064 |
Total Energy | -1108.70701335 | Eh |
Nuclear Repulsion | 2514.48919898 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43950428 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63307057 |