Title: | CBC_307 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280548 |
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 | C3 | 1.444077 |
O1 | C6 | 1.352949 |
O2 | C15 | 1.360404 |
O2 | H47 | 0.956884 |
C3 | C4 | 1.538582 |
C3 | C7 | 1.522304 |
C3 | C5 | 1.508103 |
C4 | C8 | 1.524736 |
C4 | H24 | 1.095103 |
C4 | H25 | 1.094315 |
C5 | C11 | 1.327928 |
C5 | H26 | 1.083474 |
C6 | C9 | 1.394017 |
C6 | C13 | 1.386757 |
C7 | H27 | 1.090539 |
C7 | H29 | 1.089864 |
C7 | H28 | 1.089365 |
C8 | C18 | 1.505987 |
C8 | H31 | 1.092808 |
C8 | H30 | 1.092788 |
C9 | C11 | 1.456585 |
C9 | C15 | 1.393681 |
C10 | C12 | 1.506124 |
C10 | C16 | 1.392194 |
C10 | C13 | 1.386645 |
C11 | H32 | 1.081447 |
C12 | C14 | 1.536438 |
C12 | H33 | 1.092568 |
C12 | H34 | 1.092301 |
C13 | H35 | 1.082090 |
C14 | C17 | 1.523816 |
C14 | H36 | 1.094830 |
C14 | H37 | 1.094062 |
C15 | C16 | 1.386988 |
C16 | H38 | 1.085574 |
C17 | C19 | 1.523172 |
C17 | H40 | 1.096076 |
C17 | H39 | 1.093833 |
C18 | C20 | 1.330523 |
C18 | H41 | 1.087652 |
C19 | C21 | 1.523556 |
C19 | H42 | 1.094762 |
C19 | H43 | 1.094532 |
C20 | C23 | 1.502633 |
C20 | C22 | 1.501383 |
C21 | H45 | 1.092898 |
C21 | H46 | 1.091978 |
C21 | H44 | 1.091075 |
C22 | H49 | 1.093703 |
C22 | H50 | 1.093471 |
C22 | H48 | 1.089442 |
C23 | H53 | 1.093609 |
C23 | H51 | 1.093031 |
C23 | H52 | 1.088799 |
Value | Units | |
---|---|---|
Total Energy | -968.82601402 | Eh |
Nuclear Repulsion | 2035.36734195 | Eh |
Electronic Energy | -3004.19335597 | Eh |
One Electron Energy | -5358.55154985 | Eh |
Two Electron Energy | 2354.35819388 | Eh |
Potential Energy | -1933.14980533 | Eh |
Kinetic Energy | 964.32379131 | Eh |
Virial Ratio | 2.00466879 | |
Dispersion correction | -0.028963783 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.67993 | 15.27937 | -0.40057 |
y | 24.66410 | -24.57792 | 0.08618 |
z | -2.97881 | 3.39148 | 0.41267 |
μ [Debye] | 1.47813 |
Total Energy | -968.82601402 | Eh |
Nuclear Repulsion | 2035.36734195 | Eh |
Zero point vibrational energy | 0.46891986 | Eh |
Dispersion correction | -0.028963783 | Eh |