Title: | exo_THC_Ag_Iso3_4 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280779 |
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 | C5 | 1.456201 |
O1 | C11 | 1.341455 |
O2 | C14 | 1.354935 |
O2 | H53 | 0.958766 |
C3 | C4 | 1.538855 |
C3 | C5 | 1.525236 |
C3 | C6 | 1.521441 |
C3 | H24 | 1.102639 |
C4 | C7 | 1.555124 |
C4 | C8 | 1.518777 |
C4 | H25 | 1.091581 |
C5 | C12 | 1.521377 |
C5 | C13 | 1.517838 |
C6 | C9 | 1.543955 |
C6 | H27 | 1.091705 |
C6 | H26 | 1.088211 |
C7 | C10 | 1.495430 |
C7 | H28 | 1.091778 |
C7 | H29 | 1.083524 |
C8 | C11 | 1.418384 |
C8 | C14 | 1.418024 |
C9 | C10 | 1.508263 |
C9 | H31 | 1.093646 |
C9 | H30 | 1.091190 |
C10 | C17 | 1.352370 |
C11 | C15 | 1.396441 |
C12 | H34 | 1.091077 |
C12 | H33 | 1.089062 |
C12 | H32 | 1.088901 |
C13 | H36 | 1.090765 |
C13 | H35 | 1.089244 |
C13 | H37 | 1.088853 |
C14 | C18 | 1.384175 |
C15 | C16 | 1.380660 |
C15 | H38 | 1.081661 |
C16 | C19 | 1.503547 |
C16 | C18 | 1.394842 |
C17 | Ag54 | 2.411577 |
C17 | H39 | 1.087234 |
C17 | H40 | 1.083998 |
C18 | H41 | 1.084871 |
C19 | C20 | 1.537407 |
C19 | H42 | 1.091223 |
C19 | H43 | 1.091197 |
C20 | C21 | 1.533851 |
C20 | H44 | 1.094577 |
C20 | H45 | 1.091008 |
C21 | C22 | 1.527028 |
C21 | H46 | 1.094556 |
C21 | H47 | 1.090972 |
C22 | C23 | 1.530279 |
C22 | H48 | 1.092582 |
C22 | H49 | 1.090791 |
C23 | H51 | 1.109770 |
C23 | H50 | 1.100386 |
C23 | H52 | 1.088594 |
Value | Units | |
---|---|---|
Total Energy | -1108.70138200 | Eh |
Nuclear Repulsion | 2572.36111543 | Eh |
Electronic Energy | -3681.06249743 | Eh |
One Electron Energy | -6666.78026877 | Eh |
Two Electron Energy | 2985.71777134 | Eh |
Potential Energy | -2127.46047234 | Eh |
Kinetic Energy | 1018.75909034 | Eh |
Virial Ratio | 2.08828612 | |
DLPNO-CCSD(T) CCSD Energy | -1113.44393972 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.6385015 | |
T1 diagnostic | 0.009893166 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -20.36433 | 20.29116 | -0.07317 |
y | 88.76248 | -89.80907 | -1.04660 |
z | -4.18953 | 4.52980 | 0.34028 |
μ [Debye] | 2.80349 |
Total Energy | -1108.701382 | Eh |
Nuclear Repulsion | 2572.36111543 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.44393972 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.6385015 |