Title: | CBD_277 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280523 |
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 | 1.355534 |
O1 | H47 | 0.965516 |
O2 | C12 | 1.365114 |
O2 | H48 | 0.956733 |
C3 | C4 | 1.545322 |
C3 | C5 | 1.536224 |
C3 | C10 | 1.516243 |
C3 | H24 | 1.092946 |
C4 | C8 | 1.522891 |
C4 | C7 | 1.508786 |
C4 | H25 | 1.091707 |
C5 | C6 | 1.523175 |
C5 | H26 | 1.093046 |
C5 | H27 | 1.091011 |
C6 | C9 | 1.504371 |
C6 | H29 | 1.095767 |
C6 | H28 | 1.093581 |
C7 | C9 | 1.333120 |
C7 | H30 | 1.087003 |
C8 | C11 | 1.399695 |
C8 | C12 | 1.399396 |
C9 | C13 | 1.499007 |
C10 | C14 | 1.503732 |
C10 | C19 | 1.327638 |
C11 | C16 | 1.393107 |
C12 | C17 | 1.384913 |
C13 | H33 | 1.093056 |
C13 | H32 | 1.092749 |
C13 | H31 | 1.089280 |
C14 | H35 | 1.092847 |
C14 | H36 | 1.092375 |
C14 | H34 | 1.088921 |
C15 | C18 | 1.505456 |
C15 | C17 | 1.390371 |
C15 | C16 | 1.381724 |
C16 | H37 | 1.082706 |
C17 | H38 | 1.085656 |
C18 | C20 | 1.530156 |
C18 | H40 | 1.093599 |
C18 | H39 | 1.092872 |
C19 | H41 | 1.083211 |
C19 | H42 | 1.082121 |
C20 | C21 | 1.522869 |
C20 | H44 | 1.094647 |
C20 | H43 | 1.094276 |
C21 | C22 | 1.524152 |
C21 | H46 | 1.095819 |
C21 | H45 | 1.095641 |
C22 | C23 | 1.523028 |
C22 | H50 | 1.094347 |
C22 | H49 | 1.094244 |
C23 | H53 | 1.092114 |
C23 | H52 | 1.092033 |
C23 | H51 | 1.090680 |
Value | Units | |
---|---|---|
Total Energy | -968.83176597 | Eh |
Nuclear Repulsion | 1947.28060360 | Eh |
Electronic Energy | -2916.11236958 | Eh |
One Electron Energy | -5182.58826741 | Eh |
Two Electron Energy | 2266.47589783 | Eh |
Potential Energy | -1933.21519858 | Eh |
Kinetic Energy | 964.38343260 | Eh |
Virial Ratio | 2.00461262 | |
Dispersion correction | -0.026107834 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.88662 | 12.97587 | 0.08925 |
y | -3.68125 | 4.03272 | 0.35147 |
z | 1.52825 | -1.86736 | -0.33912 |
μ [Debye] | 1.26196 |
Total Energy | -968.83176597 | Eh |
Nuclear Repulsion | 1947.2806036 | Eh |
Zero point vibrational energy | 0.47099221 | Eh |
Dispersion correction | -0.026107834 | Eh |