Title: | exo_THC_Ag_Iso2_15 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280821 |
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 | 1.449372 |
O1 | C11 | 1.352486 |
O2 | C14 | 1.399214 |
O2 | H53 | 0.959319 |
C3 | C5 | 1.534767 |
C3 | C6 | 1.529984 |
C3 | C4 | 1.527927 |
C3 | H24 | 1.094893 |
C4 | C7 | 1.545667 |
C4 | C8 | 1.488328 |
C4 | H25 | 1.110334 |
C5 | C12 | 1.525169 |
C5 | C13 | 1.517569 |
C6 | C9 | 1.543137 |
C6 | H27 | 1.093582 |
C6 | H26 | 1.089516 |
C7 | C10 | 1.500896 |
C7 | H29 | 1.091579 |
C7 | H28 | 1.089018 |
C8 | C11 | 1.391240 |
C8 | C14 | 1.390011 |
C9 | C10 | 1.504892 |
C9 | H30 | 1.096580 |
C9 | H31 | 1.089614 |
C10 | C17 | 1.356515 |
C11 | C15 | 1.389926 |
C12 | H34 | 1.090590 |
C12 | H32 | 1.089749 |
C12 | H33 | 1.089043 |
C13 | H37 | 1.089814 |
C13 | H36 | 1.089559 |
C13 | H35 | 1.088918 |
C14 | C18 | 1.376688 |
C15 | C16 | 1.384837 |
C15 | H38 | 1.081938 |
C16 | C19 | 1.506346 |
C16 | C18 | 1.397663 |
C17 | Ag54 | 2.386136 |
C17 | H39 | 1.088882 |
C17 | H40 | 1.082921 |
C18 | H41 | 1.085122 |
C19 | C20 | 1.533321 |
C19 | H42 | 1.092254 |
C19 | H43 | 1.091550 |
C20 | C21 | 1.523263 |
C20 | H45 | 1.095054 |
C20 | H44 | 1.092871 |
C21 | C22 | 1.523974 |
C21 | H46 | 1.095693 |
C21 | H47 | 1.095357 |
C22 | C23 | 1.522521 |
C22 | H49 | 1.094567 |
C22 | H48 | 1.093808 |
C23 | H51 | 1.092296 |
C23 | H50 | 1.091692 |
C23 | H52 | 1.090028 |
Value | Units | |
---|---|---|
Total Energy | -1115.66392605 | Eh |
Nuclear Repulsion | 2419.56367926 | Eh |
Electronic Energy | -3535.22760531 | Eh |
One Electron Energy | -6364.81221686 | Eh |
Two Electron Energy | 2829.58461154 | Eh |
Potential Energy | -2136.25446008 | Eh |
Kinetic Energy | 1020.59053402 | Eh |
Virial Ratio | 2.09315528 | |
Dispersion correction | -0.030391328 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 120.08703 | -122.19008 | -2.10305 |
y | -23.42312 | 23.41712 | -0.00599 |
z | -204.11568 | 206.50604 | 2.39036 |
μ [Debye] | 8.09261 |
Total Energy | -1115.66392605 | Eh |
Nuclear Repulsion | 2419.56367926 | Eh |
Zero point vibrational energy | 0.47430166 | Eh |
Dispersion correction | -0.030391328 | Eh |