Title: | CBC_1 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280536 |
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 | 1.445218 |
O1 | C6 | 1.346400 |
O2 | C15 | 1.361921 |
O2 | H47 | 0.956843 |
C3 | C4 | 1.536274 |
C3 | C7 | 1.528025 |
C3 | C5 | 1.502736 |
C4 | C8 | 1.531757 |
C4 | H25 | 1.093507 |
C4 | H24 | 1.093481 |
C5 | C11 | 1.326079 |
C5 | H26 | 1.083921 |
C6 | C9 | 1.394783 |
C6 | C13 | 1.387836 |
C7 | H27 | 1.090787 |
C7 | H29 | 1.090703 |
C7 | H28 | 1.089718 |
C8 | C18 | 1.499273 |
C8 | H30 | 1.095044 |
C8 | H31 | 1.090260 |
C9 | C11 | 1.454996 |
C9 | C15 | 1.392336 |
C10 | C12 | 1.507808 |
C10 | C16 | 1.391084 |
C10 | C13 | 1.387860 |
C11 | H32 | 1.081341 |
C12 | C14 | 1.533923 |
C12 | H34 | 1.093182 |
C12 | H33 | 1.091971 |
C13 | H35 | 1.082583 |
C14 | C17 | 1.523320 |
C14 | H37 | 1.094568 |
C14 | H36 | 1.093938 |
C15 | C16 | 1.388075 |
C16 | H38 | 1.085080 |
C17 | C19 | 1.523497 |
C17 | H39 | 1.096117 |
C17 | H40 | 1.093926 |
C18 | C20 | 1.330438 |
C18 | H41 | 1.087748 |
C19 | C21 | 1.522670 |
C19 | H42 | 1.094465 |
C19 | H43 | 1.094323 |
C20 | C22 | 1.502100 |
C20 | C23 | 1.501481 |
C21 | H44 | 1.092264 |
C21 | H46 | 1.092184 |
C21 | H45 | 1.090662 |
C22 | H49 | 1.093665 |
C22 | H50 | 1.093600 |
C22 | H48 | 1.089605 |
C23 | H53 | 1.093527 |
C23 | H52 | 1.093291 |
C23 | H51 | 1.086934 |
Value | Units | |
---|---|---|
Total Energy | -962.75744375 | Eh |
Nuclear Repulsion | 2071.79327174 | Eh |
Electronic Energy | -3034.55071549 | Eh |
One Electron Energy | -5428.93695342 | Eh |
Two Electron Energy | 2394.38623793 | Eh |
Potential Energy | -1924.87474690 | Eh |
Kinetic Energy | 962.11730315 | Eh |
Virial Ratio | 2.00066535 | |
DLPNO-CCSD(T) CCSD Energy | -966.8572338 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03600445 | |
T1 diagnostic | 0.009924516 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.22303 | 15.98173 | -0.24130 |
y | 14.90673 | -15.05169 | -0.14496 |
z | -1.66194 | 1.85658 | 0.19464 |
μ [Debye] | 0.86988 |
Total Energy | -962.75744375 | Eh |
Nuclear Repulsion | 2071.79327174 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.8572338 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03600445 |