Title: | CBG_672 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280484 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H32O2 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C12 | 1.366260 |
O1 | H48 | 0.956728 |
O2 | C13 | 1.357371 |
O2 | H49 | 0.963940 |
C3 | C4 | 1.530114 |
C3 | C5 | 1.522858 |
C3 | H24 | 1.094615 |
C3 | H25 | 1.094279 |
C4 | C6 | 1.505670 |
C4 | H26 | 1.093436 |
C4 | H27 | 1.093105 |
C5 | C7 | 1.524118 |
C5 | H28 | 1.095830 |
C5 | H29 | 1.095693 |
C6 | C10 | 1.389309 |
C6 | C11 | 1.384812 |
C7 | C18 | 1.522995 |
C7 | H31 | 1.094336 |
C7 | H30 | 1.094227 |
C8 | C9 | 1.512724 |
C8 | C13 | 1.397031 |
C8 | C12 | 1.393822 |
C9 | C16 | 1.512872 |
C9 | H33 | 1.093328 |
C9 | H32 | 1.091118 |
C10 | C12 | 1.387594 |
C10 | H34 | 1.085696 |
C11 | C13 | 1.389639 |
C11 | H35 | 1.082730 |
C14 | C15 | 1.505747 |
C14 | C19 | 1.504260 |
C14 | C16 | 1.333392 |
C15 | C17 | 1.543140 |
C15 | H37 | 1.093965 |
C15 | H36 | 1.092107 |
C16 | H38 | 1.086756 |
C17 | C20 | 1.499716 |
C17 | H39 | 1.092384 |
C17 | H40 | 1.091321 |
C18 | H42 | 1.092122 |
C18 | H41 | 1.092069 |
C18 | H43 | 1.090682 |
C19 | H44 | 1.093164 |
C19 | H46 | 1.091277 |
C19 | H45 | 1.088587 |
C20 | C21 | 1.331023 |
C20 | H47 | 1.087653 |
C21 | C22 | 1.502448 |
C21 | C23 | 1.501349 |
C22 | H52 | 1.093464 |
C22 | H51 | 1.093270 |
C22 | H50 | 1.089331 |
C23 | H53 | 1.093361 |
C23 | H54 | 1.092942 |
C23 | H55 | 1.087310 |
Value | Units | |
---|---|---|
Total Energy | -963.92228729 | Eh |
Nuclear Repulsion | 1896.53247234 | Eh |
Electronic Energy | -2860.45475964 | Eh |
One Electron Energy | -5079.57017859 | Eh |
Two Electron Energy | 2219.11541895 | Eh |
Potential Energy | -1927.19128427 | Eh |
Kinetic Energy | 963.26899697 | Eh |
Virial Ratio | 2.00067820 | |
DLPNO-CCSD(T) CCSD Energy | -968.05473347 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -968.23146333 | |
T1 diagnostic | 0.009691740 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.35793 | -7.35923 | -0.00129 |
y | -0.09888 | 0.62252 | 0.52364 |
z | -4.47589 | 3.88595 | -0.58994 |
μ [Debye] | 2.00502 |
Total Energy | -963.92228729 | Eh |
Nuclear Repulsion | 1896.53247234 | Eh |
DLPNO-CCSD(T) CCSD Energy | -968.05473347 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -968.23146333 |