Title: | CBG_4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280487 |
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 | 1.363878 |
O1 | H48 | 0.956740 |
O2 | C13 | 1.360922 |
O2 | H49 | 0.962929 |
C3 | C4 | 1.532806 |
C3 | C5 | 1.523262 |
C3 | H24 | 1.094519 |
C3 | H25 | 1.094019 |
C4 | C6 | 1.508054 |
C4 | H26 | 1.092875 |
C4 | H27 | 1.092837 |
C5 | C7 | 1.523511 |
C5 | H29 | 1.096202 |
C5 | H28 | 1.094532 |
C6 | C10 | 1.387450 |
C6 | C11 | 1.387256 |
C7 | C18 | 1.522703 |
C7 | H31 | 1.094528 |
C7 | H30 | 1.094508 |
C8 | C9 | 1.511184 |
C8 | C13 | 1.396647 |
C8 | C12 | 1.391186 |
C9 | C16 | 1.504481 |
C9 | H32 | 1.091144 |
C9 | H33 | 1.089480 |
C10 | C12 | 1.390551 |
C10 | H34 | 1.085390 |
C11 | C13 | 1.385556 |
C11 | H35 | 1.082827 |
C14 | C15 | 1.508735 |
C14 | C19 | 1.504294 |
C14 | C16 | 1.333440 |
C15 | C17 | 1.539989 |
C15 | H36 | 1.093849 |
C15 | H37 | 1.092230 |
C16 | H38 | 1.087033 |
C17 | C20 | 1.498993 |
C17 | H40 | 1.094491 |
C17 | H39 | 1.090732 |
C18 | H41 | 1.092162 |
C18 | H43 | 1.092129 |
C18 | H42 | 1.090690 |
C19 | H44 | 1.093354 |
C19 | H46 | 1.092499 |
C19 | H45 | 1.087953 |
C20 | C21 | 1.331216 |
C20 | H47 | 1.088567 |
C21 | C22 | 1.502826 |
C21 | C23 | 1.501557 |
C22 | H52 | 1.093454 |
C22 | H51 | 1.093312 |
C22 | H50 | 1.089643 |
C23 | H55 | 1.093115 |
C23 | H53 | 1.092085 |
C23 | H54 | 1.087943 |
Value | Units | |
---|---|---|
Total Energy | -963.92362688 | Eh |
Nuclear Repulsion | 2039.79923773 | Eh |
Electronic Energy | -3003.72286461 | Eh |
One Electron Energy | -5366.12951071 | Eh |
Two Electron Energy | 2362.40664610 | Eh |
Potential Energy | -1927.21751807 | Eh |
Kinetic Energy | 963.29389119 | Eh |
Virial Ratio | 2.00065373 | |
DLPNO-CCSD(T) CCSD Energy | -968.06116114 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -968.2379935 | |
T1 diagnostic | 0.009656019 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.65481 | -5.41757 | 0.23724 |
y | 21.14496 | -21.14790 | -0.00294 |
z | -0.71347 | 0.31232 | -0.40115 |
μ [Debye] | 1.18463 |
Total Energy | -963.92362688 | Eh |
Nuclear Repulsion | 2039.79923773 | Eh |
DLPNO-CCSD(T) CCSD Energy | -968.06116114 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -968.2379935 |