Title: | CBD_Ag_Iso2_109 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280710 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2Ag |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | Ag54 | 2.310848 |
O1 | C11 | 1.397771 |
O1 | H47 | 0.959275 |
O2 | C12 | 1.354030 |
O2 | H48 | 0.957867 |
C3 | C4 | 1.539324 |
C3 | C5 | 1.530610 |
C3 | C10 | 1.519785 |
C3 | H24 | 1.096817 |
C4 | C8 | 1.518721 |
C4 | C7 | 1.515272 |
C4 | H25 | 1.092477 |
C5 | C6 | 1.526984 |
C5 | H27 | 1.092513 |
C5 | H26 | 1.090048 |
C6 | C9 | 1.515206 |
C6 | H28 | 1.094905 |
C6 | H29 | 1.092595 |
C7 | Ag54 | 2.308888 |
C7 | C9 | 1.365437 |
C7 | H30 | 1.088540 |
C8 | C12 | 1.400612 |
C8 | C11 | 1.393651 |
C9 | Ag54 | 2.452755 |
C9 | C13 | 1.504548 |
C10 | C14 | 1.499001 |
C10 | C19 | 1.325740 |
C11 | C16 | 1.379680 |
C12 | C17 | 1.388969 |
C13 | H33 | 1.092480 |
C13 | H32 | 1.090713 |
C13 | H31 | 1.089303 |
C14 | H34 | 1.093841 |
C14 | H35 | 1.093209 |
C14 | H36 | 1.088389 |
C15 | C18 | 1.505081 |
C15 | C16 | 1.389927 |
C15 | C17 | 1.383657 |
C16 | H37 | 1.085125 |
C17 | H38 | 1.084315 |
C18 | C20 | 1.534044 |
C18 | H40 | 1.093082 |
C18 | H39 | 1.091756 |
C19 | H42 | 1.083657 |
C19 | H41 | 1.082139 |
C20 | C21 | 1.531878 |
C20 | H43 | 1.093322 |
C20 | H44 | 1.091615 |
C21 | C22 | 1.532245 |
C21 | H45 | 1.094548 |
C21 | H46 | 1.093393 |
C22 | C23 | 1.524083 |
C22 | H50 | 1.092787 |
C22 | H49 | 1.092672 |
C23 | H52 | 1.092394 |
C23 | H51 | 1.091802 |
C23 | H53 | 1.090400 |
Value | Units | |
---|---|---|
Total Energy | -1115.64625887 | Eh |
Nuclear Repulsion | 2468.75986599 | Eh |
Electronic Energy | -3584.40612486 | Eh |
One Electron Energy | -6463.64321354 | Eh |
Two Electron Energy | 2879.23708868 | Eh |
Potential Energy | -2136.21984412 | Eh |
Kinetic Energy | 1020.57358525 | Eh |
Virial Ratio | 2.09315612 | |
Dispersion correction | -0.033656311 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -182.25217 | 184.03629 | 1.78413 |
y | -114.83972 | 115.86404 | 1.02432 |
z | 5.25374 | -5.04033 | 0.21342 |
μ [Debye] | 5.25722 |
Total Energy | -1115.64625887 | Eh |
Nuclear Repulsion | 2468.75986599 | Eh |
Zero point vibrational energy | 0.4721248 | Eh |
Dispersion correction | -0.033656311 | Eh |