Title: | CBD_Ag_Iso4_42 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280663 |
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 | 1.354411 |
O1 | H47 | 0.958478 |
O2 | C12 | 1.350077 |
O2 | H48 | 0.958410 |
C3 | C4 | 1.542040 |
C3 | C5 | 1.541047 |
C3 | C10 | 1.512375 |
C3 | H24 | 1.091892 |
C4 | C8 | 1.514780 |
C4 | C7 | 1.512834 |
C4 | H25 | 1.092265 |
C5 | C6 | 1.522981 |
C5 | H27 | 1.093371 |
C5 | H26 | 1.090641 |
C6 | C9 | 1.504640 |
C6 | H28 | 1.095581 |
C6 | H29 | 1.092894 |
C7 | C9 | 1.327219 |
C7 | H30 | 1.084724 |
C8 | C12 | 1.403076 |
C8 | C11 | 1.402703 |
C9 | C13 | 1.497929 |
C10 | C14 | 1.502706 |
C10 | C19 | 1.360182 |
C11 | C16 | 1.399778 |
C12 | C17 | 1.393202 |
C13 | H32 | 1.092729 |
C13 | H33 | 1.092300 |
C13 | H31 | 1.088660 |
C14 | H36 | 1.091480 |
C14 | H35 | 1.091019 |
C14 | H34 | 1.088480 |
C15 | C18 | 1.504174 |
C15 | C16 | 1.391958 |
C15 | C17 | 1.387680 |
C16 | H37 | 1.084505 |
C17 | H38 | 1.084664 |
C18 | C20 | 1.537254 |
C18 | H39 | 1.091331 |
C18 | H40 | 1.091184 |
C19 | Ag54 | 2.318345 |
C19 | H41 | 1.085151 |
C19 | H42 | 1.084764 |
C20 | C21 | 1.526291 |
C20 | H43 | 1.093088 |
C20 | H44 | 1.090816 |
C21 | C22 | 1.528271 |
C21 | H45 | 1.118266 |
C21 | H46 | 1.095039 |
C22 | C23 | 1.524018 |
C22 | H50 | 1.093442 |
C22 | H49 | 1.092622 |
C23 | H53 | 1.091679 |
C23 | H51 | 1.090028 |
C23 | H52 | 1.089288 |
Value | Units | |
---|---|---|
Total Energy | -1108.70145350 | Eh |
Nuclear Repulsion | 2469.14504630 | Eh |
Electronic Energy | -3577.84649980 | Eh |
One Electron Energy | -6461.15167708 | Eh |
Two Electron Energy | 2883.30517728 | Eh |
Potential Energy | -2127.41800759 | Eh |
Kinetic Energy | 1018.71655409 | Eh |
Virial Ratio | 2.08833164 | |
DLPNO-CCSD(T) CCSD Energy | -1113.43313644 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62783957 | |
T1 diagnostic | 0.009721829 |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -62.15831 | 63.53874 | 1.38043 |
y | 60.60167 | -61.09179 | -0.49012 |
z | 32.89500 | -32.63573 | 0.25927 |
μ [Debye] | 3.78123 |
Total Energy | -1108.7014535 | Eh |
Nuclear Repulsion | 2469.1450463 | Eh |
DLPNO-CCSD(T) CCSD Energy | -1113.43313644 | Eh |
DLPNO-CCSD(T) CCSD(T) Energy | -1113.62783957 |