Title: | CBC_Ag_Iso1_116 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280770 |
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 | C3 | 1.456652 |
O1 | C6 | 1.336656 |
O2 | C15 | 1.342626 |
O2 | H47 | 0.958599 |
C3 | C4 | 1.540141 |
C3 | C7 | 1.523089 |
C3 | C5 | 1.503323 |
C4 | C8 | 1.538143 |
C4 | H25 | 1.092927 |
C4 | H24 | 1.091198 |
C5 | C11 | 1.326780 |
C5 | H26 | 1.083135 |
C6 | C13 | 1.413177 |
C6 | C9 | 1.394721 |
C7 | H29 | 1.089687 |
C7 | H27 | 1.089619 |
C7 | H28 | 1.088668 |
C8 | C18 | 1.512639 |
C8 | H30 | 1.094335 |
C8 | H31 | 1.091796 |
C9 | C11 | 1.457583 |
C9 | C15 | 1.395720 |
C10 | C12 | 1.503517 |
C10 | C13 | 1.413781 |
C10 | C16 | 1.381941 |
C11 | H32 | 1.080737 |
C12 | C14 | 1.533482 |
C12 | H33 | 1.092002 |
C12 | H34 | 1.091021 |
C13 | Ag54 | 2.294978 |
C13 | H35 | 1.085549 |
C14 | C17 | 1.522144 |
C14 | H36 | 1.104067 |
C14 | H37 | 1.095539 |
C15 | C16 | 1.397539 |
C16 | H38 | 1.084034 |
C17 | C19 | 1.524396 |
C17 | H39 | 1.094374 |
C17 | H40 | 1.094324 |
C18 | Ag54 | 2.313510 |
C18 | C20 | 1.367544 |
C18 | H41 | 1.088887 |
C19 | C21 | 1.522520 |
C19 | H42 | 1.095230 |
C19 | H43 | 1.094558 |
C20 | Ag54 | 2.372700 |
C20 | C22 | 1.508852 |
C20 | C23 | 1.505735 |
C21 | H45 | 1.091346 |
C21 | H46 | 1.091298 |
C21 | H44 | 1.089685 |
C22 | H48 | 1.092854 |
C22 | H50 | 1.090663 |
C22 | H49 | 1.089282 |
C23 | H53 | 1.093494 |
C23 | H51 | 1.089877 |
C23 | H52 | 1.088395 |
Value | Units | |
---|---|---|
Total Energy | -1115.66433696 | Eh |
Nuclear Repulsion | 2469.89644409 | Eh |
Electronic Energy | -3585.56078106 | Eh |
One Electron Energy | -6464.25274446 | Eh |
Two Electron Energy | 2878.69196340 | Eh |
Potential Energy | -2136.11623238 | Eh |
Kinetic Energy | 1020.45189542 | Eh |
Virial Ratio | 2.09330419 | |
Dispersion correction | -0.029380959 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.23566 | -5.13491 | 0.10075 |
y | -40.05955 | 40.70985 | 0.65031 |
z | 4.59501 | -3.74154 | 0.85347 |
μ [Debye] | 2.73933 |
Total Energy | -1115.66433696 | Eh |
Nuclear Repulsion | 2469.89644409 | Eh |
Zero point vibrational energy | 0.47027317 | Eh |
Dispersion correction | -0.029380959 | Eh |