Title: | CBN_30 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280468 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H26O2 |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.440062 |
O1 | C7 | 1.352863 |
O2 | C14 | 1.361370 |
O2 | H46 | 0.957172 |
C3 | C9 | 1.529374 |
C3 | C8 | 1.519879 |
C3 | C4 | 1.516319 |
C4 | C5 | 1.399323 |
C4 | C13 | 1.387614 |
C5 | C6 | 1.476531 |
C5 | C15 | 1.396656 |
C6 | C7 | 1.401441 |
C6 | C14 | 1.399452 |
C7 | C12 | 1.385351 |
C8 | H25 | 1.089473 |
C8 | H24 | 1.089245 |
C8 | H26 | 1.088926 |
C9 | H28 | 1.090716 |
C9 | H27 | 1.090095 |
C9 | H29 | 1.090059 |
C10 | C11 | 1.507035 |
C10 | C17 | 1.387264 |
C10 | C12 | 1.386017 |
C11 | C16 | 1.532504 |
C11 | H30 | 1.093037 |
C11 | H31 | 1.092554 |
C12 | H32 | 1.082425 |
C13 | C20 | 1.382846 |
C13 | H33 | 1.082170 |
C14 | C17 | 1.389254 |
C15 | C18 | 1.386707 |
C15 | H34 | 1.078886 |
C16 | C19 | 1.524507 |
C16 | H36 | 1.094442 |
C16 | H35 | 1.092918 |
C17 | H37 | 1.085630 |
C18 | C22 | 1.504572 |
C18 | C20 | 1.390119 |
C19 | C21 | 1.527355 |
C19 | H39 | 1.095181 |
C19 | H38 | 1.094557 |
C20 | H40 | 1.084131 |
C21 | C23 | 1.524815 |
C21 | H41 | 1.094823 |
C21 | H42 | 1.093059 |
C22 | H44 | 1.091603 |
C22 | H43 | 1.091278 |
C22 | H45 | 1.089191 |
C23 | H48 | 1.092232 |
C23 | H47 | 1.090823 |
C23 | H49 | 1.090696 |
Value | Units | |
---|---|---|
Total Energy | -960.47034566 | Eh |
Nuclear Repulsion | 1930.54598133 | Eh |
Electronic Energy | -2891.01632699 | Eh |
One Electron Energy | -5143.70233827 | Eh |
Two Electron Energy | 2252.68601128 | Eh |
Potential Energy | -1920.26700096 | Eh |
Kinetic Energy | 959.79665530 | Eh |
Virial Ratio | 2.00070191 | |
DLPNO-CCSD(T) CCSD Energy | -964.48152638 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -964.66402172 | |
T1 diagnostic | 0.009852951 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 17.48182 | -17.22388 | 0.25794 |
y | 0.63250 | -0.78024 | -0.14774 |
z | 7.48678 | -7.99560 | -0.50883 |
μ [Debye] | 1.49786 |
Total Energy | -960.47034566 | Eh |
Nuclear Repulsion | 1930.54598133 | Eh |
DLPNO-CCSD(T) CCSD Energy | -964.48152638 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -964.66402172 |