Title: | exo_THC_245 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280559 |
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 | 1.438890 |
O1 | C11 | 1.358396 |
O2 | C14 | 1.364119 |
O2 | H44 | 0.956591 |
C3 | C4 | 1.534506 |
C3 | C5 | 1.530861 |
C3 | C6 | 1.525953 |
C3 | H24 | 1.097573 |
C4 | C7 | 1.544578 |
C4 | C8 | 1.511503 |
C4 | H25 | 1.100647 |
C5 | C12 | 1.525996 |
C5 | C13 | 1.519889 |
C6 | C9 | 1.532963 |
C6 | H27 | 1.094188 |
C6 | H26 | 1.090783 |
C7 | C10 | 1.505150 |
C7 | H29 | 1.094924 |
C7 | H28 | 1.088836 |
C8 | C14 | 1.399716 |
C8 | C11 | 1.396488 |
C9 | C10 | 1.504475 |
C9 | H30 | 1.096036 |
C9 | H31 | 1.090550 |
C10 | C17 | 1.326576 |
C11 | C15 | 1.389099 |
C12 | H32 | 1.090527 |
C12 | H33 | 1.089811 |
C12 | H34 | 1.089482 |
C13 | H37 | 1.090552 |
C13 | H35 | 1.089600 |
C13 | H36 | 1.089294 |
C14 | C18 | 1.384532 |
C15 | C16 | 1.385152 |
C15 | H38 | 1.082722 |
C16 | C19 | 1.505884 |
C16 | C18 | 1.388883 |
C17 | H39 | 1.083720 |
C17 | H40 | 1.083448 |
C18 | H41 | 1.082768 |
C19 | C20 | 1.530211 |
C19 | H42 | 1.093213 |
C19 | H43 | 1.093061 |
C20 | C21 | 1.524175 |
C20 | H46 | 1.094954 |
C20 | H45 | 1.093078 |
C21 | C22 | 1.527541 |
C21 | H47 | 1.095885 |
C21 | H48 | 1.094519 |
C22 | C23 | 1.524599 |
C22 | H49 | 1.094577 |
C22 | H50 | 1.093127 |
C23 | H51 | 1.092515 |
C23 | H53 | 1.090757 |
C23 | H52 | 1.090712 |
Value | Units | |
---|---|---|
Total Energy | -962.77705922 | Eh |
Nuclear Repulsion | 1988.25973294 | Eh |
Electronic Energy | -2951.03679217 | Eh |
One Electron Energy | -5261.15790918 | Eh |
Two Electron Energy | 2310.12111701 | Eh |
Potential Energy | -1924.89745467 | Eh |
Kinetic Energy | 962.12039544 | Eh |
Virial Ratio | 2.00068252 | |
DLPNO-CCSD(T) CCSD Energy | -966.87855932 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.05607782 | |
T1 diagnostic | 0.009827207 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 12.36424 | -13.11948 | -0.75524 |
y | 5.62362 | -5.19280 | 0.43082 |
z | 7.24293 | -6.78506 | 0.45787 |
μ [Debye] | 2.49775 |
Total Energy | -962.77705922 | Eh |
Nuclear Repulsion | 1988.25973294 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.87855932 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.05607782 |