Title: | CBD_84 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280518 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H30O2 |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C11 | 1.358483 |
O1 | H47 | 0.964167 |
O2 | C12 | 1.365190 |
O2 | H48 | 0.956584 |
C3 | C4 | 1.548518 |
C3 | C5 | 1.529254 |
C3 | C10 | 1.511964 |
C3 | H24 | 1.094615 |
C4 | C8 | 1.515054 |
C4 | C7 | 1.511906 |
C4 | H25 | 1.092239 |
C5 | C6 | 1.522318 |
C5 | H27 | 1.093937 |
C5 | H26 | 1.092131 |
C6 | C9 | 1.506346 |
C6 | H28 | 1.096472 |
C6 | H29 | 1.093646 |
C7 | C9 | 1.332051 |
C7 | H30 | 1.086939 |
C8 | C11 | 1.398156 |
C8 | C12 | 1.394467 |
C9 | C13 | 1.499267 |
C10 | C14 | 1.502510 |
C10 | C19 | 1.327355 |
C11 | C16 | 1.389878 |
C12 | C17 | 1.386804 |
C13 | H32 | 1.093166 |
C13 | H33 | 1.092815 |
C13 | H31 | 1.089204 |
C14 | H36 | 1.092279 |
C14 | H34 | 1.091784 |
C14 | H35 | 1.088924 |
C15 | C18 | 1.505440 |
C15 | C17 | 1.389254 |
C15 | C16 | 1.384197 |
C16 | H37 | 1.082683 |
C17 | H38 | 1.085692 |
C18 | C20 | 1.530340 |
C18 | H39 | 1.093491 |
C18 | H40 | 1.092986 |
C19 | H41 | 1.083437 |
C19 | H42 | 1.083415 |
C20 | C21 | 1.524180 |
C20 | H43 | 1.095066 |
C20 | H44 | 1.092943 |
C21 | C22 | 1.527516 |
C21 | H46 | 1.095813 |
C21 | H45 | 1.094627 |
C22 | C23 | 1.524602 |
C22 | H50 | 1.094611 |
C22 | H49 | 1.093133 |
C23 | H53 | 1.092487 |
C23 | H51 | 1.090736 |
C23 | H52 | 1.090687 |
Value | Units | |
---|---|---|
Total Energy | -968.83347417 | Eh |
Nuclear Repulsion | 1985.23797620 | Eh |
Electronic Energy | -2954.07145037 | Eh |
One Electron Energy | -5258.58270414 | Eh |
Two Electron Energy | 2304.51125377 | Eh |
Potential Energy | -1933.22130965 | Eh |
Kinetic Energy | 964.38783548 | Eh |
Virial Ratio | 2.00460980 | |
Dispersion correction | -0.026981646 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.02378 | 13.29867 | 0.27489 |
y | 6.82829 | -6.63112 | 0.19717 |
z | 6.72369 | -7.26860 | -0.54491 |
μ [Debye] | 1.63027 |
Total Energy | -968.83347417 | Eh |
Nuclear Repulsion | 1985.2379762 | Eh |
Zero point vibrational energy | 0.47084185 | Eh |
Dispersion correction | -0.026981646 | Eh |