Title: | CBD_Ag_Iso1_17 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280689 |
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 | C11 | 1.347023 |
O1 | H47 | 0.967141 |
O2 | C12 | 1.353352 |
O2 | H48 | 0.958389 |
C3 | C4 | 1.549932 |
C3 | C5 | 1.534805 |
C3 | C10 | 1.510211 |
C3 | H24 | 1.093421 |
C4 | C7 | 1.513702 |
C4 | C8 | 1.512644 |
C4 | H25 | 1.091471 |
C5 | C6 | 1.525560 |
C5 | H27 | 1.092708 |
C5 | H26 | 1.090990 |
C6 | C9 | 1.506702 |
C6 | H28 | 1.095428 |
C6 | H29 | 1.092521 |
C7 | C9 | 1.333220 |
C7 | H30 | 1.085867 |
C8 | C11 | 1.407720 |
C8 | C12 | 1.394876 |
C9 | C13 | 1.497534 |
C10 | C14 | 1.497016 |
C10 | C19 | 1.359146 |
C11 | C16 | 1.401351 |
C12 | C17 | 1.397056 |
C13 | H31 | 1.092333 |
C13 | H32 | 1.092002 |
C13 | H33 | 1.088468 |
C14 | H35 | 1.092374 |
C14 | H36 | 1.089993 |
C14 | H34 | 1.088098 |
C15 | C18 | 1.508367 |
C15 | C16 | 1.403795 |
C15 | C17 | 1.383694 |
C16 | H37 | 1.082888 |
C17 | H38 | 1.084195 |
C18 | C20 | 1.535299 |
C18 | H40 | 1.092723 |
C18 | H39 | 1.091817 |
C19 | Ag54 | 2.328556 |
C19 | H42 | 1.086428 |
C19 | H41 | 1.084343 |
C20 | C21 | 1.528145 |
C20 | H43 | 1.094976 |
C20 | H44 | 1.090966 |
C21 | C22 | 1.528131 |
C21 | H45 | 1.094207 |
C21 | H46 | 1.092823 |
C22 | C23 | 1.523384 |
C22 | H50 | 1.110871 |
C22 | H49 | 1.100026 |
C23 | H52 | 1.090462 |
C23 | H51 | 1.090413 |
C23 | H53 | 1.090166 |
Value | Units | |
---|---|---|
Total Energy | -1108.70681740 | Eh |
Nuclear Repulsion | 2511.57930809 | Eh |
Electronic Energy | -3620.28612549 | Eh |
One Electron Energy | -6545.27178399 | Eh |
Two Electron Energy | 2924.98565850 | Eh |
Potential Energy | -2127.42217163 | Eh |
Kinetic Energy | 1018.71535423 | Eh |
Virial Ratio | 2.08833818 | |
DLPNO-CCSD(T) CCSD Energy | -1113.4443441 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63910012 | |
T1 diagnostic | 0.009796747 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -66.09213 | 66.58167 | 0.48953 |
y | 45.73776 | -46.44569 | -0.70793 |
z | -49.59109 | 49.11113 | -0.47996 |
μ [Debye] | 2.50489 |
Total Energy | -1108.7068174 | Eh |
Nuclear Repulsion | 2511.57930809 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.4443441 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.63910012 |