Title: | exo_THC_Ag_Iso2_48 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280812 |
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 | 1.449484 |
O1 | C11 | 1.352303 |
O2 | C14 | 1.398449 |
O2 | H53 | 0.959336 |
C3 | C5 | 1.534553 |
C3 | C6 | 1.529910 |
C3 | C4 | 1.527467 |
C3 | H24 | 1.094952 |
C4 | C7 | 1.545504 |
C4 | C8 | 1.488057 |
C4 | H25 | 1.110100 |
C5 | C12 | 1.525018 |
C5 | C13 | 1.517491 |
C6 | C9 | 1.543371 |
C6 | H27 | 1.093576 |
C6 | H26 | 1.089501 |
C7 | C10 | 1.500714 |
C7 | H29 | 1.091636 |
C7 | H28 | 1.088966 |
C8 | C11 | 1.393914 |
C8 | C14 | 1.387675 |
C9 | C10 | 1.505049 |
C9 | H30 | 1.096612 |
C9 | H31 | 1.089577 |
C10 | C17 | 1.356410 |
C11 | C15 | 1.387264 |
C12 | H34 | 1.090597 |
C12 | H32 | 1.089771 |
C12 | H33 | 1.089016 |
C13 | H35 | 1.089838 |
C13 | H37 | 1.089572 |
C13 | H36 | 1.088913 |
C14 | C18 | 1.378865 |
C15 | C16 | 1.387535 |
C15 | H38 | 1.082283 |
C16 | C19 | 1.504251 |
C16 | C18 | 1.394720 |
C17 | Ag54 | 2.388992 |
C17 | H39 | 1.088815 |
C17 | H40 | 1.082950 |
C18 | H41 | 1.084608 |
C19 | C20 | 1.536828 |
C19 | H43 | 1.092275 |
C19 | H42 | 1.091811 |
C20 | C21 | 1.532699 |
C20 | H45 | 1.093932 |
C20 | H44 | 1.091343 |
C21 | C22 | 1.527997 |
C21 | H47 | 1.096462 |
C21 | H46 | 1.092903 |
C22 | C23 | 1.522571 |
C22 | H48 | 1.093786 |
C22 | H49 | 1.092769 |
C23 | H50 | 1.092895 |
C23 | H52 | 1.091534 |
C23 | H51 | 1.090725 |
Value | Units | |
---|---|---|
Total Energy | -1115.66062383 | Eh |
Nuclear Repulsion | 2461.46395809 | Eh |
Electronic Energy | -3577.12458192 | Eh |
One Electron Energy | -6448.44372994 | Eh |
Two Electron Energy | 2871.31914801 | Eh |
Potential Energy | -2136.25479143 | Eh |
Kinetic Energy | 1020.59416759 | Eh |
Virial Ratio | 2.09314815 | |
Dispersion correction | -0.032060850 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 106.93254 | -108.71502 | -1.78248 |
y | 60.26993 | -61.33102 | -1.06109 |
z | -197.01296 | 199.06253 | 2.04957 |
μ [Debye] | 7.41224 |
Total Energy | -1115.66062383 | Eh |
Nuclear Repulsion | 2461.46395809 | Eh |
Zero point vibrational energy | 0.47456195 | Eh |
Dispersion correction | -0.032060850 | Eh |