Title: | CBC_190 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280537 |
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 | C3 | 1.442732 |
O1 | C6 | 1.352590 |
O2 | C15 | 1.361091 |
O2 | H47 | 0.956854 |
C3 | C4 | 1.531489 |
C3 | C7 | 1.529708 |
C3 | C5 | 1.508090 |
C4 | C8 | 1.532165 |
C4 | H24 | 1.094097 |
C4 | H25 | 1.092611 |
C5 | C11 | 1.327510 |
C5 | H26 | 1.082256 |
C6 | C9 | 1.394971 |
C6 | C13 | 1.387926 |
C7 | H27 | 1.090908 |
C7 | H29 | 1.090717 |
C7 | H28 | 1.090397 |
C8 | C18 | 1.499611 |
C8 | H31 | 1.093849 |
C8 | H30 | 1.088583 |
C9 | C11 | 1.456942 |
C9 | C15 | 1.394209 |
C10 | C12 | 1.505616 |
C10 | C16 | 1.392111 |
C10 | C13 | 1.386753 |
C11 | H32 | 1.081373 |
C12 | C14 | 1.530330 |
C12 | H34 | 1.093554 |
C12 | H33 | 1.092750 |
C13 | H35 | 1.082448 |
C14 | C17 | 1.522905 |
C14 | H37 | 1.094594 |
C14 | H36 | 1.094320 |
C15 | C16 | 1.386396 |
C16 | H38 | 1.085608 |
C17 | C19 | 1.524117 |
C17 | H40 | 1.095801 |
C17 | H39 | 1.095621 |
C18 | C20 | 1.330914 |
C18 | H41 | 1.088788 |
C19 | C21 | 1.523007 |
C19 | H43 | 1.094335 |
C19 | H42 | 1.094237 |
C20 | C22 | 1.502126 |
C20 | C23 | 1.500128 |
C21 | H45 | 1.092117 |
C21 | H44 | 1.092038 |
C21 | H46 | 1.090649 |
C22 | H50 | 1.094067 |
C22 | H49 | 1.093179 |
C22 | H48 | 1.089536 |
C23 | H52 | 1.093830 |
C23 | H53 | 1.092966 |
C23 | H51 | 1.087130 |
Value | Units | |
---|---|---|
Total Energy | -962.76335377 | Eh |
Nuclear Repulsion | 1955.52174185 | Eh |
Electronic Energy | -2918.28509562 | Eh |
One Electron Energy | -5196.33017585 | Eh |
Two Electron Energy | 2278.04508023 | Eh |
Potential Energy | -1924.86096746 | Eh |
Kinetic Energy | 962.09761369 | Eh |
Virial Ratio | 2.00069197 | |
DLPNO-CCSD(T) CCSD Energy | -966.85487227 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03219185 | |
T1 diagnostic | 0.009942830 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -17.48508 | 17.09339 | -0.39170 |
y | 11.15059 | -11.45810 | -0.30751 |
z | -4.42917 | 4.59489 | 0.16572 |
μ [Debye] | 1.33403 |
Total Energy | -962.76335377 | Eh |
Nuclear Repulsion | 1955.52174185 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.85487227 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03219185 |