Title: | /Kinetics_Simulations/Microsolvated_Humulone/DLPNO-CCSDT Humulone_Ag_trans_IPA_2mer_2S_keto |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/254977 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C27H46O7Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C6 | 1.542498 |
C1 | C2 | 1.454255 |
C1 | O17 | 1.212706 |
C2 | C3 | 1.446452 |
C2 | C10 | 1.401071 |
C3 | C4 | 1.523429 |
C3 | O15 | 1.231528 |
C4 | C7 | 1.530302 |
C4 | C5 | 1.513525 |
C4 | H81 | 1.100299 |
C5 | C6 | 1.516124 |
C5 | O16 | 1.208622 |
C6 | C20 | 1.556574 |
C6 | O18 | 1.387911 |
C7 | C33 | 1.508206 |
C7 | H9 | 1.091585 |
C7 | H8 | 1.087689 |
C10 | C11 | 1.487047 |
C10 | O14 | 1.295431 |
C11 | C23 | 1.545976 |
C11 | H12 | 1.090724 |
C11 | H13 | 1.087483 |
O14 | H55 | 0.998565 |
O18 | H19 | 0.969842 |
C20 | C44 | 1.502812 |
C20 | H22 | 1.094946 |
C20 | H21 | 1.090763 |
C23 | C25 | 1.525173 |
C23 | C29 | 1.524364 |
C23 | H24 | 1.093621 |
C25 | H26 | 1.091902 |
C25 | H27 | 1.091794 |
C25 | H28 | 1.090301 |
C29 | H30 | 1.092189 |
C29 | H32 | 1.090453 |
C29 | H31 | 1.090270 |
C33 | Ag56 | 2.367053 |
C33 | C35 | 1.361984 |
C33 | H34 | 1.088070 |
C35 | Ag56 | 2.437124 |
C35 | C40 | 1.506890 |
C35 | C36 | 1.504204 |
C36 | H37 | 1.093292 |
C36 | H38 | 1.089520 |
C36 | H39 | 1.087169 |
C40 | H42 | 1.092833 |
C40 | H43 | 1.090847 |
C40 | H41 | 1.089267 |
C44 | C46 | 1.347816 |
C44 | H45 | 1.085983 |
C46 | C51 | 1.505131 |
C46 | C47 | 1.503170 |
C47 | H49 | 1.092871 |
C47 | H48 | 1.090824 |
C47 | H50 | 1.088427 |
C51 | H52 | 1.092568 |
C51 | H53 | 1.092045 |
C51 | H54 | 1.088813 |
Ag56 | O69 | 2.243881 |
C57 | C71 | 1.518566 |
C57 | C58 | 1.516390 |
C57 | O62 | 1.433795 |
C57 | H75 | 1.092453 |
C58 | H59 | 1.093073 |
C58 | H61 | 1.089789 |
C58 | H60 | 1.089673 |
O62 | H63 | 0.965094 |
C64 | C76 | 1.516435 |
C64 | C65 | 1.512759 |
C64 | O69 | 1.433747 |
C64 | H80 | 1.096109 |
C65 | H67 | 1.093464 |
C65 | H66 | 1.091394 |
C65 | H68 | 1.089180 |
O69 | H70 | 0.980740 |
C71 | H74 | 1.091606 |
C71 | H73 | 1.090809 |
C71 | H72 | 1.090410 |
C76 | H79 | 1.090742 |
C76 | H77 | 1.090606 |
C76 | H78 | 1.090143 |
Value | Units | |
---|---|---|
Total Energy | -1719.82545132 | Eh |
Nuclear Repulsion | 4714.99297517 | Eh |
Electronic Energy | -6434.81842649 | Eh |
One Electron Energy | -11772.99788466 | Eh |
Two Electron Energy | 5338.17945817 | Eh |
Potential Energy | -3349.14120591 | Eh |
Kinetic Energy | 1629.31575458 | Eh |
Virial Ratio | 2.05555074 | |
DLPNO-CCSD(T) CCSD Energy | -1726.90048832 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1727.17864918 | |
T1 diagnostic | 0.011367850 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 123.32657 | -124.65603 | -1.32946 |
y | 8.95184 | -8.40243 | 0.54941 |
z | 12.00427 | -11.31645 | 0.68782 |
μ [Debye] | 4.05288 |
Total Energy | -1719.82545132 | Eh |
Nuclear Repulsion | 4714.99297517 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1726.90048832 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1727.17864918 |