Title: | CBC_758 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280531 |
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 | 1.440430 |
O1 | C6 | 1.351240 |
O2 | C15 | 1.360758 |
O2 | H47 | 0.956904 |
C3 | C4 | 1.539867 |
C3 | C7 | 1.519918 |
C3 | C5 | 1.510502 |
C4 | C8 | 1.532565 |
C4 | H24 | 1.094028 |
C4 | H25 | 1.093507 |
C5 | C11 | 1.328635 |
C5 | H26 | 1.083324 |
C6 | C9 | 1.394869 |
C6 | C13 | 1.388200 |
C7 | H28 | 1.090691 |
C7 | H29 | 1.089365 |
C7 | H27 | 1.088889 |
C8 | C18 | 1.499527 |
C8 | H31 | 1.094939 |
C8 | H30 | 1.089804 |
C9 | C11 | 1.457239 |
C9 | C15 | 1.395064 |
C10 | C12 | 1.507357 |
C10 | C16 | 1.393812 |
C10 | C13 | 1.385578 |
C11 | H32 | 1.081544 |
C12 | C14 | 1.532907 |
C12 | H34 | 1.092847 |
C12 | H33 | 1.092763 |
C13 | H35 | 1.081503 |
C14 | C17 | 1.523120 |
C14 | H37 | 1.094813 |
C14 | H36 | 1.094207 |
C15 | C16 | 1.385715 |
C16 | H38 | 1.085691 |
C17 | C19 | 1.523803 |
C17 | H39 | 1.096136 |
C17 | H40 | 1.094102 |
C18 | C20 | 1.329478 |
C18 | H41 | 1.088316 |
C19 | C21 | 1.522970 |
C19 | H42 | 1.094624 |
C19 | H43 | 1.094490 |
C20 | C22 | 1.503169 |
C20 | C23 | 1.501363 |
C21 | H45 | 1.092079 |
C21 | H46 | 1.091888 |
C21 | H44 | 1.090746 |
C22 | H49 | 1.094509 |
C22 | H48 | 1.093452 |
C22 | H50 | 1.089672 |
C23 | H52 | 1.093555 |
C23 | H53 | 1.093007 |
C23 | H51 | 1.087459 |
Value | Units | |
---|---|---|
Total Energy | -962.76014082 | Eh |
Nuclear Repulsion | 1999.96997855 | Eh |
Electronic Energy | -2962.73011937 | Eh |
One Electron Energy | -5285.23706412 | Eh |
Two Electron Energy | 2322.50694475 | Eh |
Potential Energy | -1924.85893662 | Eh |
Kinetic Energy | 962.09879580 | Eh |
Virial Ratio | 2.00068740 | |
DLPNO-CCSD(T) CCSD Energy | -966.85306498 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03047019 | |
T1 diagnostic | 0.009955442 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.68076 | 13.46364 | -0.21713 |
y | 17.85512 | -17.95183 | -0.09671 |
z | -7.91025 | 8.22775 | 0.31750 |
μ [Debye] | 1.00810 |
Total Energy | -962.76014082 | Eh |
Nuclear Repulsion | 1999.96997855 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.85306498 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.03047019 |