Title: | delta9_THC_16 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280582 |
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 | 1.441161 |
O1 | C11 | 1.355680 |
O2 | C14 | 1.364529 |
O2 | H46 | 0.957017 |
C3 | C4 | 1.529938 |
C3 | C5 | 1.528560 |
C3 | C6 | 1.523098 |
C3 | H24 | 1.097106 |
C4 | C7 | 1.513759 |
C4 | C9 | 1.513603 |
C4 | H25 | 1.098731 |
C5 | C13 | 1.525311 |
C5 | C12 | 1.519896 |
C6 | C8 | 1.528385 |
C6 | H27 | 1.093918 |
C6 | H26 | 1.090806 |
C7 | C14 | 1.398960 |
C7 | C11 | 1.394716 |
C8 | C10 | 1.507215 |
C8 | H28 | 1.096572 |
C8 | H29 | 1.094124 |
C9 | C10 | 1.329436 |
C9 | H30 | 1.081163 |
C10 | C16 | 1.500370 |
C11 | C15 | 1.394237 |
C12 | H32 | 1.090506 |
C12 | H31 | 1.089762 |
C12 | H33 | 1.089313 |
C13 | H35 | 1.090757 |
C13 | H34 | 1.089930 |
C13 | H36 | 1.089545 |
C14 | C18 | 1.384431 |
C15 | C17 | 1.380667 |
C15 | H37 | 1.082293 |
C16 | H39 | 1.093566 |
C16 | H40 | 1.093361 |
C16 | H38 | 1.089241 |
C17 | C19 | 1.506921 |
C17 | C18 | 1.392252 |
C18 | H41 | 1.085897 |
C19 | C20 | 1.535412 |
C19 | H43 | 1.092913 |
C19 | H42 | 1.091313 |
C20 | C21 | 1.526745 |
C20 | H45 | 1.094389 |
C20 | H44 | 1.093550 |
C21 | C22 | 1.524887 |
C21 | H48 | 1.094566 |
C21 | H47 | 1.094363 |
C22 | C23 | 1.522964 |
C22 | H49 | 1.094966 |
C22 | H50 | 1.092973 |
C23 | H53 | 1.092195 |
C23 | H51 | 1.091915 |
C23 | H52 | 1.090740 |
Value | Units | |
---|---|---|
Total Energy | -962.77930036 | Eh |
Nuclear Repulsion | 2033.07509469 | Eh |
Electronic Energy | -2995.85439505 | Eh |
One Electron Energy | -5351.64603455 | Eh |
Two Electron Energy | 2355.79163950 | Eh |
Potential Energy | -1924.91472294 | Eh |
Kinetic Energy | 962.13542258 | Eh |
Virial Ratio | 2.00066922 | |
DLPNO-CCSD(T) CCSD Energy | -966.88170184 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.05922151 | |
T1 diagnostic | 0.009763637 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.59985 | -5.73595 | -0.13610 |
y | -2.10213 | 2.01738 | -0.08475 |
z | -12.23473 | 12.55879 | 0.32406 |
μ [Debye] | 0.91899 |
Total Energy | -962.77930036 | Eh |
Nuclear Repulsion | 2033.07509469 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.88170184 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.05922151 |