Title: | CBC_785 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280530 |
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 | 1.444745 |
O1 | C6 | 1.351833 |
O2 | C15 | 1.360226 |
O2 | H47 | 0.956906 |
C3 | C4 | 1.536641 |
C3 | C7 | 1.522835 |
C3 | C5 | 1.506502 |
C4 | C8 | 1.524907 |
C4 | H24 | 1.094809 |
C4 | H25 | 1.094266 |
C5 | C11 | 1.327189 |
C5 | H26 | 1.083474 |
C6 | C9 | 1.396743 |
C6 | C13 | 1.385747 |
C7 | H29 | 1.090602 |
C7 | H28 | 1.089897 |
C7 | H27 | 1.089399 |
C8 | C18 | 1.502473 |
C8 | H31 | 1.094177 |
C8 | H30 | 1.091103 |
C9 | C11 | 1.455834 |
C9 | C15 | 1.391672 |
C10 | C12 | 1.506551 |
C10 | C16 | 1.389400 |
C10 | C13 | 1.389117 |
C11 | H32 | 1.081422 |
C12 | C14 | 1.534172 |
C12 | H33 | 1.093161 |
C12 | H34 | 1.092902 |
C13 | H35 | 1.082545 |
C14 | C17 | 1.533025 |
C14 | H37 | 1.092779 |
C14 | H36 | 1.092766 |
C15 | C16 | 1.388596 |
C16 | H38 | 1.085030 |
C17 | C19 | 1.532054 |
C17 | H40 | 1.095082 |
C17 | H39 | 1.094473 |
C18 | C20 | 1.330909 |
C18 | H41 | 1.088108 |
C19 | C21 | 1.523839 |
C19 | H43 | 1.093685 |
C19 | H42 | 1.091961 |
C20 | C22 | 1.502242 |
C20 | C23 | 1.501936 |
C21 | H44 | 1.092784 |
C21 | H46 | 1.091649 |
C21 | H45 | 1.091059 |
C22 | H49 | 1.093559 |
C22 | H50 | 1.093400 |
C22 | H48 | 1.089410 |
C23 | H52 | 1.093743 |
C23 | H51 | 1.093124 |
C23 | H53 | 1.087837 |
Value | Units | |
---|---|---|
Total Energy | -962.75483006 | Eh |
Nuclear Repulsion | 2050.90144577 | Eh |
Electronic Energy | -3013.65627584 | Eh |
One Electron Energy | -5386.95722322 | Eh |
Two Electron Energy | 2373.30094739 | Eh |
Potential Energy | -1924.86428360 | Eh |
Kinetic Energy | 962.10945354 | Eh |
Virial Ratio | 2.00067079 | |
DLPNO-CCSD(T) CCSD Energy | -966.85256272 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03144632 | |
T1 diagnostic | 0.009941787 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -11.43454 | 11.03556 | -0.39898 |
y | 22.46026 | -22.43233 | 0.02793 |
z | -2.69077 | 3.04923 | 0.35846 |
μ [Debye] | 1.36517 |
Total Energy | -962.75483006 | Eh |
Nuclear Repulsion | 2050.90144577 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.85256272 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03144632 |