Title: | exo_THC_Ag_Iso2_9 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280809 |
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 | C5 | 1.449186 |
O1 | C11 | 1.352803 |
O2 | C14 | 1.398959 |
O2 | H53 | 0.959344 |
C3 | C5 | 1.534577 |
C3 | C6 | 1.529884 |
C3 | C4 | 1.527912 |
C3 | H24 | 1.094927 |
C4 | C7 | 1.545853 |
C4 | C8 | 1.488405 |
C4 | H25 | 1.110279 |
C5 | C12 | 1.524974 |
C5 | C13 | 1.517577 |
C6 | C9 | 1.543193 |
C6 | H27 | 1.093540 |
C6 | H26 | 1.089517 |
C7 | C10 | 1.500784 |
C7 | H29 | 1.091595 |
C7 | H28 | 1.088968 |
C8 | C11 | 1.393587 |
C8 | C14 | 1.387686 |
C9 | C10 | 1.504995 |
C9 | H30 | 1.096612 |
C9 | H31 | 1.089590 |
C10 | C17 | 1.356460 |
C11 | C15 | 1.387405 |
C12 | H34 | 1.090628 |
C12 | H32 | 1.089745 |
C12 | H33 | 1.089021 |
C13 | H37 | 1.089836 |
C13 | H36 | 1.089553 |
C13 | H35 | 1.088923 |
C14 | C18 | 1.379147 |
C15 | C16 | 1.387715 |
C15 | H38 | 1.082342 |
C16 | C19 | 1.506110 |
C16 | C18 | 1.394605 |
C17 | Ag54 | 2.387571 |
C17 | H39 | 1.088821 |
C17 | H40 | 1.082942 |
C18 | H41 | 1.084679 |
C19 | C20 | 1.533358 |
C19 | H43 | 1.092364 |
C19 | H42 | 1.091809 |
C20 | C21 | 1.523288 |
C20 | H45 | 1.094217 |
C20 | H44 | 1.092873 |
C21 | C22 | 1.523903 |
C21 | H46 | 1.096329 |
C21 | H47 | 1.095470 |
C22 | C23 | 1.522587 |
C22 | H49 | 1.094146 |
C22 | H48 | 1.093789 |
C23 | H50 | 1.092311 |
C23 | H52 | 1.091959 |
C23 | H51 | 1.089985 |
Value | Units | |
---|---|---|
Total Energy | -1115.66422539 | Eh |
Nuclear Repulsion | 2414.55045085 | Eh |
Electronic Energy | -3530.21467623 | Eh |
One Electron Energy | -6354.80356291 | Eh |
Two Electron Energy | 2824.58888668 | Eh |
Potential Energy | -2136.25523596 | Eh |
Kinetic Energy | 1020.59101057 | Eh |
Virial Ratio | 2.09315506 | |
Dispersion correction | -0.030237779 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 124.67870 | -126.74402 | -2.06531 |
y | 49.86133 | -50.79367 | -0.93234 |
z | -203.90145 | 206.09240 | 2.19095 |
μ [Debye] | 8.01172 |
Total Energy | -1115.66422539 | Eh |
Nuclear Repulsion | 2414.55045085 | Eh |
Zero point vibrational energy | 0.47440453 | Eh |
Dispersion correction | -0.030237779 | Eh |