Title: | CBG_52 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280498 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H32O2 |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C12 | 1.365315 |
O1 | H48 | 0.956755 |
O2 | C13 | 1.360382 |
O2 | H49 | 0.961894 |
C3 | C4 | 1.530360 |
C3 | C5 | 1.522520 |
C3 | H24 | 1.094857 |
C3 | H25 | 1.094667 |
C4 | C6 | 1.505659 |
C4 | H27 | 1.093391 |
C4 | H26 | 1.093031 |
C5 | C7 | 1.524156 |
C5 | H28 | 1.095678 |
C5 | H29 | 1.095659 |
C6 | C10 | 1.387514 |
C6 | C11 | 1.386745 |
C7 | C18 | 1.522958 |
C7 | H31 | 1.094379 |
C7 | H30 | 1.094376 |
C8 | C9 | 1.513346 |
C8 | C13 | 1.397091 |
C8 | C12 | 1.391918 |
C9 | C16 | 1.513318 |
C9 | H32 | 1.092481 |
C9 | H33 | 1.089716 |
C10 | C12 | 1.390266 |
C10 | H34 | 1.085611 |
C11 | C13 | 1.386710 |
C11 | H35 | 1.082878 |
C14 | C19 | 1.503399 |
C14 | C15 | 1.503384 |
C14 | C16 | 1.332030 |
C15 | C17 | 1.540077 |
C15 | H37 | 1.094719 |
C15 | H36 | 1.092691 |
C16 | H38 | 1.088106 |
C17 | C20 | 1.499162 |
C17 | H39 | 1.093723 |
C17 | H40 | 1.090563 |
C18 | H41 | 1.092060 |
C18 | H43 | 1.092054 |
C18 | H42 | 1.090656 |
C19 | H44 | 1.092368 |
C19 | H45 | 1.091363 |
C19 | H46 | 1.088940 |
C20 | C21 | 1.331887 |
C20 | H47 | 1.088669 |
C21 | C23 | 1.502341 |
C21 | C22 | 1.502202 |
C22 | H52 | 1.093470 |
C22 | H50 | 1.091825 |
C22 | H51 | 1.089166 |
C23 | H54 | 1.094259 |
C23 | H55 | 1.092804 |
C23 | H53 | 1.087633 |
Value | Units | |
---|---|---|
Total Energy | -970.03494351 | Eh |
Nuclear Repulsion | 2010.21006720 | Eh |
Electronic Energy | -2980.24501071 | Eh |
One Electron Energy | -5309.71279594 | Eh |
Two Electron Energy | 2329.46778522 | Eh |
Potential Energy | -1935.58840287 | Eh |
Kinetic Energy | 965.55345936 | Eh |
Virial Ratio | 2.00464136 | |
Dispersion correction | -0.030837011 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 14.60276 | -14.33192 | 0.27084 |
y | 21.66978 | -21.62003 | 0.04975 |
z | -5.75248 | 4.93209 | -0.82039 |
μ [Debye] | 2.19961 |
Total Energy | -970.03494351 | Eh |
Nuclear Repulsion | 2010.2100672 | Eh |
Zero point vibrational energy | 0.49086168 | Eh |
Dispersion correction | -0.030837011 | Eh |