Title: | CBD_26 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280524 |
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 | 1.358529 |
O1 | H47 | 0.964183 |
O2 | C12 | 1.365116 |
O2 | H48 | 0.956587 |
C3 | C4 | 1.548481 |
C3 | C5 | 1.529286 |
C3 | C10 | 1.511957 |
C3 | H24 | 1.094615 |
C4 | C8 | 1.515180 |
C4 | C7 | 1.511971 |
C4 | H25 | 1.092244 |
C5 | C6 | 1.522307 |
C5 | H27 | 1.093921 |
C5 | H26 | 1.092124 |
C6 | C9 | 1.506309 |
C6 | H28 | 1.096464 |
C6 | H29 | 1.093647 |
C7 | C9 | 1.332037 |
C7 | H30 | 1.086949 |
C8 | C11 | 1.398187 |
C8 | C12 | 1.394489 |
C9 | C13 | 1.499302 |
C10 | C14 | 1.502515 |
C10 | C19 | 1.327358 |
C11 | C16 | 1.389880 |
C12 | C17 | 1.386858 |
C13 | H33 | 1.093149 |
C13 | H31 | 1.092827 |
C13 | H32 | 1.089215 |
C14 | H34 | 1.092263 |
C14 | H35 | 1.091792 |
C14 | H36 | 1.088927 |
C15 | C18 | 1.505553 |
C15 | C17 | 1.389246 |
C15 | C16 | 1.384188 |
C16 | H37 | 1.082690 |
C17 | H38 | 1.085698 |
C18 | C20 | 1.530123 |
C18 | H39 | 1.093500 |
C18 | H40 | 1.092963 |
C19 | H41 | 1.083444 |
C19 | H42 | 1.083414 |
C20 | C21 | 1.522934 |
C20 | H43 | 1.094629 |
C20 | H44 | 1.094304 |
C21 | C22 | 1.524064 |
C21 | H45 | 1.095840 |
C21 | H46 | 1.095671 |
C22 | C23 | 1.523083 |
C22 | H49 | 1.094337 |
C22 | H50 | 1.094243 |
C23 | H52 | 1.092120 |
C23 | H53 | 1.092065 |
C23 | H51 | 1.090696 |
Value | Units | |
---|---|---|
Total Energy | -968.83469422 | Eh |
Nuclear Repulsion | 1972.09940375 | Eh |
Electronic Energy | -2940.93409797 | Eh |
One Electron Energy | -5232.30283300 | Eh |
Two Electron Energy | 2291.36873502 | Eh |
Potential Energy | -1933.22280103 | Eh |
Kinetic Energy | 964.38810681 | Eh |
Virial Ratio | 2.00461079 | |
Dispersion correction | -0.026626393 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.24185 | 15.53410 | 0.29224 |
y | 5.86428 | -5.65772 | 0.20657 |
z | 5.56245 | -6.09581 | -0.53335 |
μ [Debye] | 1.63258 |
Total Energy | -968.83469422 | Eh |
Nuclear Repulsion | 1972.09940375 | Eh |
Zero point vibrational energy | 0.47068311 | Eh |
Dispersion correction | -0.026626393 | Eh |