Title: | CBC_Ag_Iso1_46 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280735 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Single point |
Method: | DLPNO-CCSD(T) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.456091 |
O1 | C6 | 1.336608 |
O2 | C15 | 1.343893 |
O2 | H47 | 0.958497 |
C3 | C4 | 1.539061 |
C3 | C7 | 1.522579 |
C3 | C5 | 1.503627 |
C4 | C8 | 1.537027 |
C4 | H25 | 1.093002 |
C4 | H24 | 1.091198 |
C5 | C11 | 1.326691 |
C5 | H26 | 1.083073 |
C6 | C13 | 1.413763 |
C6 | C9 | 1.393674 |
C7 | H28 | 1.089703 |
C7 | H29 | 1.089644 |
C7 | H27 | 1.088689 |
C8 | C18 | 1.510857 |
C8 | H30 | 1.094390 |
C8 | H31 | 1.091216 |
C9 | C11 | 1.457604 |
C9 | C15 | 1.396601 |
C10 | C12 | 1.509767 |
C10 | C13 | 1.410418 |
C10 | C16 | 1.385742 |
C11 | H32 | 1.080797 |
C12 | C14 | 1.543421 |
C12 | H33 | 1.092028 |
C12 | H34 | 1.091789 |
C13 | Ag54 | 2.327517 |
C13 | H35 | 1.084991 |
C14 | C17 | 1.526588 |
C14 | H36 | 1.093680 |
C14 | H37 | 1.090172 |
C15 | C16 | 1.394586 |
C16 | H38 | 1.084067 |
C17 | C19 | 1.526104 |
C17 | H39 | 1.094019 |
C17 | H40 | 1.093031 |
C18 | Ag54 | 2.335210 |
C18 | C20 | 1.366298 |
C18 | H41 | 1.089016 |
C19 | C21 | 1.523468 |
C19 | H43 | 1.103481 |
C19 | H42 | 1.101624 |
C20 | Ag54 | 2.383879 |
C20 | C22 | 1.508061 |
C20 | C23 | 1.505632 |
C21 | H45 | 1.090507 |
C21 | H46 | 1.090481 |
C21 | H44 | 1.090133 |
C22 | H50 | 1.092941 |
C22 | H49 | 1.090453 |
C22 | H48 | 1.089508 |
C23 | H52 | 1.093543 |
C23 | H53 | 1.090038 |
C23 | H51 | 1.088430 |
Value | Units | |
---|---|---|
Total Energy | -1108.70240224 | Eh |
Nuclear Repulsion | 2513.58124466 | Eh |
Electronic Energy | -3622.28364690 | Eh |
One Electron Energy | -6549.04627050 | Eh |
Two Electron Energy | 2926.76262360 | Eh |
Potential Energy | -2127.30706319 | Eh |
Kinetic Energy | 1018.60466095 | Eh |
Virial Ratio | 2.08845212 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43797564 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63316039 | |
T1 diagnostic | 0.009966812 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 29.18131 | -29.81541 | -0.63410 |
y | -34.35497 | 35.06348 | 0.70851 |
z | 9.32390 | -8.65558 | 0.66832 |
μ [Debye] | 2.95409 |
Total Energy | -1108.70240224 | Eh |
Nuclear Repulsion | 2513.58124466 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43797564 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63316039 |