Title: | Delta9_THC_Ag_Iso1_7 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280836 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.461109 |
O1 | C11 | 1.334629 |
O2 | C14 | 1.338933 |
O2 | H46 | 0.960292 |
C3 | C4 | 1.532258 |
C3 | C5 | 1.526737 |
C3 | C6 | 1.524282 |
C3 | H24 | 1.095871 |
C4 | C9 | 1.518372 |
C4 | C7 | 1.511180 |
C4 | H25 | 1.099859 |
C5 | C12 | 1.523145 |
C5 | C13 | 1.517077 |
C6 | C8 | 1.531817 |
C6 | H26 | 1.093318 |
C6 | H27 | 1.089781 |
C7 | C14 | 1.403121 |
C7 | C11 | 1.391828 |
C8 | C10 | 1.505681 |
C8 | H29 | 1.095055 |
C8 | H28 | 1.092758 |
C9 | C10 | 1.330696 |
C9 | H30 | 1.085100 |
C10 | C16 | 1.497943 |
C11 | C15 | 1.425199 |
C12 | H33 | 1.091475 |
C12 | H32 | 1.090775 |
C12 | H31 | 1.089489 |
C13 | H36 | 1.089634 |
C13 | H34 | 1.089463 |
C13 | H35 | 1.088585 |
C14 | C18 | 1.397536 |
C15 | Ag54 | 2.256289 |
C15 | C17 | 1.421366 |
C15 | H37 | 1.086656 |
C16 | H38 | 1.092216 |
C16 | H40 | 1.092145 |
C16 | H39 | 1.088724 |
C17 | C19 | 1.510033 |
C17 | C18 | 1.377473 |
C18 | H41 | 1.081855 |
C19 | C20 | 1.536465 |
C19 | H42 | 1.092521 |
C19 | H43 | 1.092281 |
C20 | C21 | 1.533935 |
C20 | H44 | 1.092744 |
C20 | H45 | 1.089975 |
C21 | C22 | 1.532640 |
C21 | H47 | 1.104057 |
C21 | H48 | 1.091274 |
C22 | C23 | 1.525279 |
C22 | H49 | 1.094463 |
C22 | H50 | 1.091813 |
C23 | H53 | 1.119348 |
C23 | H51 | 1.090422 |
C23 | H52 | 1.088561 |
Value | Units | |
---|---|---|
Total Energy | -1108.70596983 | Eh |
Nuclear Repulsion | 2459.48564822 | Eh |
Electronic Energy | -3568.19161805 | Eh |
One Electron Energy | -6441.44997991 | Eh |
Two Electron Energy | 2873.25836186 | Eh |
Potential Energy | -2127.42696373 | Eh |
Kinetic Energy | 1018.72099390 | Eh |
Virial Ratio | 2.08833133 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43682093 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63083196 | |
T1 diagnostic | 0.010177216 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -161.09653 | 162.39574 | 1.29921 |
y | -52.43757 | 53.11805 | 0.68048 |
z | -3.39652 | 3.92143 | 0.52491 |
μ [Debye] | 3.95944 |
Total Energy | -1108.70596983 | Eh |
Nuclear Repulsion | 2459.48564822 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43682093 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63083196 |