Title: | CBN_33 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280477 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Ieritano, Christian |
Formula: | C21H26O2 |
Calculation type: | Geometry optimization Minimum |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C3 | 1.440244 |
O1 | C7 | 1.353038 |
O2 | C14 | 1.361386 |
O2 | H46 | 0.957174 |
C3 | C8 | 1.529348 |
C3 | C9 | 1.519719 |
C3 | C4 | 1.516413 |
C4 | C5 | 1.400223 |
C4 | C13 | 1.386677 |
C5 | C6 | 1.476548 |
C5 | C15 | 1.395456 |
C6 | C7 | 1.401341 |
C6 | C14 | 1.399306 |
C7 | C12 | 1.385307 |
C8 | H25 | 1.090730 |
C8 | H26 | 1.090093 |
C8 | H24 | 1.090051 |
C9 | H29 | 1.089475 |
C9 | H27 | 1.089252 |
C9 | H28 | 1.088922 |
C10 | C11 | 1.506875 |
C10 | C17 | 1.387325 |
C10 | C12 | 1.386084 |
C11 | C16 | 1.532914 |
C11 | H31 | 1.093045 |
C11 | H30 | 1.092548 |
C12 | H32 | 1.082443 |
C13 | C20 | 1.383915 |
C13 | H33 | 1.082181 |
C14 | C17 | 1.389257 |
C15 | C18 | 1.387709 |
C15 | H34 | 1.079053 |
C16 | C19 | 1.524574 |
C16 | H36 | 1.094692 |
C16 | H35 | 1.092712 |
C17 | H37 | 1.085640 |
C18 | C22 | 1.504601 |
C18 | C20 | 1.389124 |
C19 | C21 | 1.527384 |
C19 | H38 | 1.096547 |
C19 | H39 | 1.093148 |
C20 | H40 | 1.084027 |
C21 | C23 | 1.524747 |
C21 | H41 | 1.094468 |
C21 | H42 | 1.092990 |
C22 | H43 | 1.092233 |
C22 | H45 | 1.090382 |
C22 | H44 | 1.089493 |
C23 | H49 | 1.092606 |
C23 | H48 | 1.090936 |
C23 | H47 | 1.090698 |
Value | Units | |
---|---|---|
Total Energy | -966.45550610 | Eh |
Nuclear Repulsion | 1919.48565890 | Eh |
Electronic Energy | -2885.94116501 | Eh |
One Electron Energy | -5124.35537006 | Eh |
Two Electron Energy | 2238.41420505 | Eh |
Potential Energy | -1928.39204153 | Eh |
Kinetic Energy | 961.93653543 | Eh |
Virial Ratio | 2.00469778 | |
Dispersion correction | -0.022904609 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 20.38296 | -20.19747 | 0.18549 |
y | 0.71360 | -0.93535 | -0.22174 |
z | -5.82443 | 6.25078 | 0.42636 |
μ [Debye] | 1.30935 |
Total Energy | -966.4555061 | Eh |
Nuclear Repulsion | 1919.4856589 | Eh |
Zero point vibrational energy | 0.42584876 | Eh |
Dispersion correction | -0.022904609 | Eh |