Title: | delta9_THC_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280581 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C5 | 1.441212 |
O1 | C11 | 1.355957 |
O2 | C14 | 1.364560 |
O2 | H46 | 0.957002 |
C3 | C4 | 1.529871 |
C3 | C5 | 1.528454 |
C3 | C6 | 1.523107 |
C3 | H24 | 1.097113 |
C4 | C7 | 1.513587 |
C4 | C9 | 1.513469 |
C4 | H25 | 1.098674 |
C5 | C13 | 1.525344 |
C5 | C12 | 1.519887 |
C6 | C8 | 1.528795 |
C6 | H27 | 1.093883 |
C6 | H26 | 1.090842 |
C7 | C11 | 1.397344 |
C7 | C14 | 1.396083 |
C8 | C10 | 1.507206 |
C8 | H28 | 1.096565 |
C8 | H29 | 1.094155 |
C9 | C10 | 1.329347 |
C9 | H30 | 1.081197 |
C10 | C16 | 1.500332 |
C11 | C15 | 1.391457 |
C12 | H32 | 1.090509 |
C12 | H31 | 1.089775 |
C12 | H33 | 1.089347 |
C13 | H35 | 1.090779 |
C13 | H34 | 1.089949 |
C13 | H36 | 1.089570 |
C14 | C18 | 1.386996 |
C15 | C17 | 1.383311 |
C15 | H37 | 1.082750 |
C16 | H38 | 1.093607 |
C16 | H39 | 1.093332 |
C16 | H40 | 1.089230 |
C17 | C19 | 1.507460 |
C17 | C18 | 1.389291 |
C18 | H41 | 1.085521 |
C19 | C20 | 1.532602 |
C19 | H43 | 1.093148 |
C19 | H42 | 1.092481 |
C20 | C21 | 1.523208 |
C20 | H45 | 1.094340 |
C20 | H44 | 1.094254 |
C21 | C22 | 1.523713 |
C21 | H47 | 1.096413 |
C21 | H48 | 1.094279 |
C22 | C23 | 1.523061 |
C22 | H49 | 1.094611 |
C22 | H50 | 1.094339 |
C23 | H53 | 1.092202 |
C23 | H51 | 1.091970 |
C23 | H52 | 1.090765 |
Value | Units | |
---|---|---|
Total Energy | -962.78125180 | Eh |
Nuclear Repulsion | 2013.37622764 | Eh |
Electronic Energy | -2976.15747944 | Eh |
One Electron Energy | -5312.24496596 | Eh |
Two Electron Energy | 2336.08748652 | Eh |
Potential Energy | -1924.91559569 | Eh |
Kinetic Energy | 962.13434388 | Eh |
Virial Ratio | 2.00067237 | |
DLPNO-CCSD(T) CCSD Energy | -966.88198988 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.0592902 | |
T1 diagnostic | 0.009753938 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.00046 | -7.08613 | -0.08567 |
y | -5.60823 | 5.49632 | -0.11191 |
z | -10.21822 | 10.48896 | 0.27074 |
μ [Debye] | 0.77584 |
Total Energy | -962.7812518 | Eh |
Nuclear Repulsion | 2013.37622764 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.88198988 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.0592902 |