Title: | CBN_38 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280466 |
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 | 1.440520 |
O1 | C7 | 1.352439 |
O2 | C14 | 1.361063 |
O2 | H46 | 0.957197 |
C3 | C9 | 1.529614 |
C3 | C8 | 1.519648 |
C3 | C4 | 1.516287 |
C4 | C5 | 1.401151 |
C4 | C13 | 1.385849 |
C5 | C6 | 1.476694 |
C5 | C15 | 1.394624 |
C6 | C14 | 1.402208 |
C6 | C7 | 1.399247 |
C7 | C12 | 1.387566 |
C8 | H24 | 1.089486 |
C8 | H26 | 1.089227 |
C8 | H25 | 1.088906 |
C9 | H28 | 1.090735 |
C9 | H29 | 1.090194 |
C9 | H27 | 1.090017 |
C10 | C11 | 1.504917 |
C10 | C17 | 1.389757 |
C10 | C12 | 1.383163 |
C11 | C16 | 1.536867 |
C11 | H31 | 1.092862 |
C11 | H30 | 1.092389 |
C12 | H32 | 1.082035 |
C13 | C20 | 1.384680 |
C13 | H33 | 1.082167 |
C14 | C17 | 1.386550 |
C15 | C18 | 1.388576 |
C15 | H34 | 1.079132 |
C16 | C19 | 1.533291 |
C16 | H35 | 1.094592 |
C16 | H36 | 1.092454 |
C17 | H37 | 1.085996 |
C18 | C22 | 1.504589 |
C18 | C20 | 1.388261 |
C19 | C21 | 1.528116 |
C19 | H38 | 1.095623 |
C19 | H39 | 1.093904 |
C20 | H40 | 1.083922 |
C21 | C23 | 1.522297 |
C21 | H42 | 1.094511 |
C21 | H41 | 1.091528 |
C22 | H43 | 1.092269 |
C22 | H44 | 1.090020 |
C22 | H45 | 1.089802 |
C23 | H47 | 1.092450 |
C23 | H49 | 1.092362 |
C23 | H48 | 1.090813 |
Value | Units | |
---|---|---|
Total Energy | -960.46577562 | Eh |
Nuclear Repulsion | 1983.15642994 | Eh |
Electronic Energy | -2943.62220556 | Eh |
One Electron Energy | -5248.85274031 | Eh |
Two Electron Energy | 2305.23053475 | Eh |
Potential Energy | -1920.26925129 | Eh |
Kinetic Energy | 959.80347566 | Eh |
Virial Ratio | 2.00069004 | |
DLPNO-CCSD(T) CCSD Energy | -964.48158948 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -964.66339776 | |
T1 diagnostic | 0.009887899 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 12.97821 | -12.57799 | 0.40022 |
y | 11.38493 | -11.67248 | -0.28755 |
z | -8.58295 | 8.16297 | -0.41997 |
μ [Debye] | 1.64578 |
Total Energy | -960.46577562 | Eh |
Nuclear Repulsion | 1983.15642994 | Eh |
DLPNO-CCSD(T) CCSD Energy | -964.48158948 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -964.66339776 |