Title: | CBG_2029 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280503 |
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 | 1.364698 |
O1 | H48 | 0.956679 |
O2 | C13 | 1.357828 |
O2 | H49 | 0.963831 |
C3 | C4 | 1.530144 |
C3 | C5 | 1.522950 |
C3 | H25 | 1.094628 |
C3 | H24 | 1.094300 |
C4 | C6 | 1.505839 |
C4 | H27 | 1.093438 |
C4 | H26 | 1.092985 |
C5 | C7 | 1.524116 |
C5 | H29 | 1.095824 |
C5 | H28 | 1.095671 |
C6 | C10 | 1.389504 |
C6 | C11 | 1.385127 |
C7 | C18 | 1.522976 |
C7 | H30 | 1.094355 |
C7 | H31 | 1.094232 |
C8 | C9 | 1.511668 |
C8 | C13 | 1.397278 |
C8 | C12 | 1.393598 |
C9 | C16 | 1.504823 |
C9 | H32 | 1.092045 |
C9 | H33 | 1.089852 |
C10 | C12 | 1.387983 |
C10 | H34 | 1.085706 |
C11 | C13 | 1.389183 |
C11 | H35 | 1.082678 |
C14 | C15 | 1.507197 |
C14 | C19 | 1.505230 |
C14 | C16 | 1.334994 |
C15 | C17 | 1.536835 |
C15 | H37 | 1.095353 |
C15 | H36 | 1.092007 |
C16 | H38 | 1.087321 |
C17 | C20 | 1.499792 |
C17 | H40 | 1.093739 |
C17 | H39 | 1.090498 |
C18 | H43 | 1.092120 |
C18 | H41 | 1.092079 |
C18 | H42 | 1.090703 |
C19 | H44 | 1.092335 |
C19 | H45 | 1.092228 |
C19 | H46 | 1.088050 |
C20 | C21 | 1.331200 |
C20 | H47 | 1.087547 |
C21 | C22 | 1.502719 |
C21 | C23 | 1.502214 |
C22 | H50 | 1.093387 |
C22 | H52 | 1.093304 |
C22 | H51 | 1.089267 |
C23 | H53 | 1.093103 |
C23 | H54 | 1.093038 |
C23 | H55 | 1.087710 |
Value | Units | |
---|---|---|
Total Energy | -970.03745174 | Eh |
Nuclear Repulsion | 1799.78788420 | Eh |
Electronic Energy | -2769.82533594 | Eh |
One Electron Energy | -4888.66133056 | Eh |
Two Electron Energy | 2118.83599462 | Eh |
Potential Energy | -1935.57230809 | Eh |
Kinetic Energy | 965.53485635 | Eh |
Virial Ratio | 2.00466332 | |
Dispersion correction | -0.022676066 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.23613 | -2.57968 | -0.34355 |
y | 6.12100 | -6.31097 | -0.18997 |
z | 8.16243 | -8.44001 | -0.27758 |
μ [Debye] | 1.22208 |
Total Energy | -970.03745174 | Eh |
Nuclear Repulsion | 1799.7878842 | Eh |
Zero point vibrational energy | 0.49049373 | Eh |
Dispersion correction | -0.022676066 | Eh |