Title: | exo_THC_17 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280572 |
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 | C5 | 1.440320 |
O1 | C11 | 1.355547 |
O2 | C14 | 1.364243 |
O2 | H44 | 0.956986 |
C3 | C4 | 1.534072 |
C3 | C5 | 1.530835 |
C3 | C6 | 1.526282 |
C3 | H24 | 1.098042 |
C4 | C7 | 1.540683 |
C4 | C8 | 1.512038 |
C4 | H25 | 1.097278 |
C5 | C12 | 1.525754 |
C5 | C13 | 1.520005 |
C6 | C9 | 1.531862 |
C6 | H27 | 1.094169 |
C6 | H26 | 1.090994 |
C7 | C10 | 1.505372 |
C7 | H29 | 1.096207 |
C7 | H28 | 1.085355 |
C8 | C11 | 1.397210 |
C8 | C14 | 1.396777 |
C9 | C10 | 1.503921 |
C9 | H30 | 1.096186 |
C9 | H31 | 1.090778 |
C10 | C17 | 1.326650 |
C11 | C15 | 1.391048 |
C12 | H34 | 1.090410 |
C12 | H32 | 1.089946 |
C12 | H33 | 1.089472 |
C13 | H35 | 1.090586 |
C13 | H36 | 1.089739 |
C13 | H37 | 1.089202 |
C14 | C18 | 1.387311 |
C15 | C16 | 1.383390 |
C15 | H38 | 1.082734 |
C16 | C19 | 1.507347 |
C16 | C18 | 1.389437 |
C17 | H40 | 1.083784 |
C17 | H39 | 1.083398 |
C18 | H41 | 1.085561 |
C19 | C20 | 1.535066 |
C19 | H42 | 1.092482 |
C19 | H43 | 1.091801 |
C20 | C21 | 1.526724 |
C20 | H45 | 1.094383 |
C20 | H46 | 1.093058 |
C21 | C22 | 1.524964 |
C21 | H47 | 1.094674 |
C21 | H48 | 1.094255 |
C22 | C23 | 1.523161 |
C22 | H50 | 1.094843 |
C22 | H49 | 1.093400 |
C23 | H53 | 1.092105 |
C23 | H51 | 1.092042 |
C23 | H52 | 1.090854 |
Value | Units | |
---|---|---|
Total Energy | -968.85265080 | Eh |
Nuclear Repulsion | 2035.08433922 | Eh |
Electronic Energy | -3003.93699002 | Eh |
One Electron Energy | -5358.03135417 | Eh |
Two Electron Energy | 2354.09436414 | Eh |
Potential Energy | -1933.18145143 | Eh |
Kinetic Energy | 964.32880063 | Eh |
Virial Ratio | 2.00469119 | |
Dispersion correction | -0.027648435 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 7.46961 | -7.41757 | 0.05204 |
y | -2.26268 | 2.27155 | 0.00887 |
z | -6.01097 | 6.24229 | 0.23132 |
μ [Debye] | 0.60309 |
Total Energy | -968.8526508 | Eh |
Nuclear Repulsion | 2035.08433922 | Eh |
Zero point vibrational energy | 0.47359664 | Eh |
Dispersion correction | -0.027648435 | Eh |