GENERAL INFO
| Title: | Acequinocyl_CONF218_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345371 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C17 | 1.359177 |
| O1 | C27 | 1.365614 |
| O2 | C18 | 1.209903 |
| O3 | C22 | 1.207898 |
| O4 | C27 | 1.190695 |
| C5 | H30 | 1.094535 |
| C5 | H29 | 1.094237 |
| C5 | C7 | 1.522217 |
| C5 | C6 | 1.526425 |
| C6 | H31 | 1.094531 |
| C6 | H32 | 1.094463 |
| C6 | C8 | 1.527322 |
| C7 | C9 | 1.525583 |
| C7 | H33 | 1.095715 |
| C7 | H34 | 1.091423 |
| C8 | H36 | 1.094674 |
| C8 | C10 | 1.524866 |
| C8 | H35 | 1.094532 |
| C9 | H37 | 1.094503 |
| C9 | H38 | 1.094267 |
| C9 | C11 | 1.528456 |
| C10 | C12 | 1.522470 |
| C10 | H39 | 1.095229 |
| C10 | H40 | 1.096112 |
| C11 | H42 | 1.092918 |
| C11 | H41 | 1.092794 |
| C11 | C13 | 1.534562 |
| C12 | H44 | 1.095534 |
| C12 | H43 | 1.095264 |
| C12 | C14 | 1.522497 |
| C13 | H46 | 1.092127 |
| C13 | C15 | 1.497906 |
| C13 | H45 | 1.089505 |
| C14 | H47 | 1.095532 |
| C14 | H48 | 1.095614 |
| C14 | C16 | 1.523092 |
| C15 | C17 | 1.338563 |
| C15 | C18 | 1.486972 |
| C16 | H50 | 1.093841 |
| C16 | H49 | 1.094701 |
| C16 | C21 | 1.521840 |
| C17 | C22 | 1.484531 |
| C18 | C19 | 1.485510 |
| C19 | C20 | 1.393519 |
| C19 | C23 | 1.388937 |
| C20 | C24 | 1.389222 |
| C20 | C22 | 1.477809 |
| C21 | H51 | 1.091648 |
| C21 | H52 | 1.091045 |
| C21 | H53 | 1.090152 |
| C23 | H54 | 1.081151 |
| C23 | C25 | 1.384272 |
| C24 | H55 | 1.081410 |
| C24 | C26 | 1.384463 |
| C25 | H56 | 1.081906 |
| C25 | C26 | 1.388987 |
| C26 | H57 | 1.081699 |
| C27 | C28 | 1.495345 |
| C28 | H59 | 1.090885 |
| C28 | H60 | 1.085786 |
| C28 | H58 | 1.089156 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87113672 | Eh |
| Nuclear Repulsion | 2761.78307824 | Eh |
| Electronic Energy | -3996.65421497 | Eh |
| One Electron Energy | -7169.05172356 | Eh |
| Two Electron Energy | 3172.39750860 | Eh |
| Potential Energy | -2464.23569005 | Eh |
| Kinetic Energy | 1229.36455333 | Eh |
| Virial Ratio | 2.00447921 | |
| Dispersion correction | -0.034860973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.48981 | 20.57355 | 0.08374 |
| y | 4.24023 | -3.92936 | 0.31087 |
| z | 35.80157 | -35.31875 | 0.48282 |
| μ [Debye] | 1.47504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87113672 | Eh |
| Final Single Point Energy | -1234.9059977 | |
| Nuclear Repulsion | 2761.78307824 | Eh |
| Dispersion correction | -0.034860973 | Eh |
Report data
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