Title: | CBC_10 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280541 |
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 | 1.445723 |
O1 | C6 | 1.346056 |
O2 | C15 | 1.362073 |
O2 | H47 | 0.956824 |
C3 | C4 | 1.537135 |
C3 | C7 | 1.527928 |
C3 | C5 | 1.502553 |
C4 | C8 | 1.531736 |
C4 | H25 | 1.093585 |
C4 | H24 | 1.093550 |
C5 | C11 | 1.326180 |
C5 | H26 | 1.083926 |
C6 | C9 | 1.394184 |
C6 | C13 | 1.388360 |
C7 | H29 | 1.090749 |
C7 | H28 | 1.090678 |
C7 | H27 | 1.089639 |
C8 | C18 | 1.499356 |
C8 | H30 | 1.095124 |
C8 | H31 | 1.090192 |
C9 | C11 | 1.454977 |
C9 | C15 | 1.392569 |
C10 | C12 | 1.505756 |
C10 | C16 | 1.391471 |
C10 | C13 | 1.386690 |
C11 | H32 | 1.081340 |
C12 | C14 | 1.530060 |
C12 | H34 | 1.093200 |
C12 | H33 | 1.093065 |
C13 | H35 | 1.082526 |
C14 | C17 | 1.522648 |
C14 | H37 | 1.094731 |
C14 | H36 | 1.094241 |
C15 | C16 | 1.387569 |
C16 | H38 | 1.085315 |
C17 | C19 | 1.524133 |
C17 | H40 | 1.095746 |
C17 | H39 | 1.095669 |
C18 | C20 | 1.330659 |
C18 | H41 | 1.087803 |
C19 | C21 | 1.522992 |
C19 | H43 | 1.094327 |
C19 | H42 | 1.094269 |
C20 | C22 | 1.502328 |
C20 | C23 | 1.501504 |
C21 | H46 | 1.092080 |
C21 | H45 | 1.092072 |
C21 | H44 | 1.090676 |
C22 | H48 | 1.094128 |
C22 | H49 | 1.093450 |
C22 | H50 | 1.089394 |
C23 | H52 | 1.093439 |
C23 | H51 | 1.093330 |
C23 | H53 | 1.086998 |
Value | Units | |
---|---|---|
Total Energy | -962.75990847 | Eh |
Nuclear Repulsion | 2024.81221633 | Eh |
Electronic Energy | -2987.57212480 | Eh |
One Electron Energy | -5334.99153742 | Eh |
Two Electron Energy | 2347.41941262 | Eh |
Potential Energy | -1924.86846682 | Eh |
Kinetic Energy | 962.10855836 | Eh |
Virial Ratio | 2.00067700 | |
DLPNO-CCSD(T) CCSD Energy | -966.85654082 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.0349394 | |
T1 diagnostic | 0.009963478 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -20.10174 | 19.84822 | -0.25351 |
y | 14.01836 | -14.12502 | -0.10666 |
z | -4.68946 | 4.95634 | 0.26687 |
μ [Debye] | 0.97410 |
Total Energy | -962.75990847 | Eh |
Nuclear Repulsion | 2024.81221633 | Eh |
DLPNO-CCSD(T) CCSD Energy | -966.85654082 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -967.0349394 |