GENERAL INFO
| Title: | Acequinocyl_CONF180_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345379 |
| 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 | C27 | 1.361931 |
| O1 | C17 | 1.359474 |
| O2 | C18 | 1.209816 |
| O3 | C22 | 1.207525 |
| O4 | C27 | 1.192272 |
| C5 | H29 | 1.094815 |
| C5 | H30 | 1.094677 |
| C5 | C6 | 1.527045 |
| C5 | C7 | 1.528144 |
| C6 | H32 | 1.092971 |
| C6 | C8 | 1.524779 |
| C6 | H31 | 1.094606 |
| C7 | C9 | 1.524735 |
| C7 | H33 | 1.094645 |
| C7 | H34 | 1.094182 |
| C8 | H35 | 1.094746 |
| C8 | H36 | 1.093328 |
| C8 | C10 | 1.526978 |
| C9 | C11 | 1.522119 |
| C9 | H38 | 1.093008 |
| C9 | H37 | 1.096583 |
| C10 | C12 | 1.528822 |
| C10 | H40 | 1.094729 |
| C10 | H39 | 1.094712 |
| C11 | H41 | 1.093885 |
| C11 | C13 | 1.533431 |
| C11 | H42 | 1.092020 |
| C12 | C14 | 1.524391 |
| C12 | H43 | 1.093402 |
| C12 | H44 | 1.093851 |
| C13 | C15 | 1.497853 |
| C13 | H45 | 1.090564 |
| C13 | H46 | 1.091415 |
| C14 | H48 | 1.093887 |
| C14 | H47 | 1.096342 |
| C14 | C16 | 1.525319 |
| C15 | C18 | 1.487374 |
| C15 | C17 | 1.340017 |
| C16 | H50 | 1.093086 |
| C16 | C21 | 1.522156 |
| C16 | H49 | 1.093700 |
| C17 | C22 | 1.487233 |
| C18 | C19 | 1.485374 |
| C19 | C23 | 1.389233 |
| C19 | C20 | 1.393024 |
| C20 | C22 | 1.476334 |
| C20 | C24 | 1.388761 |
| C21 | H52 | 1.090615 |
| C21 | H51 | 1.091742 |
| C21 | H53 | 1.090141 |
| C23 | C25 | 1.384699 |
| C23 | H54 | 1.081398 |
| C24 | C26 | 1.384173 |
| C24 | H55 | 1.081492 |
| C25 | H56 | 1.081733 |
| C25 | C26 | 1.389170 |
| C26 | H57 | 1.081806 |
| C27 | C28 | 1.495320 |
| C28 | H60 | 1.088997 |
| C28 | H58 | 1.090590 |
| C28 | H59 | 1.085575 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87177829 | Eh |
| Nuclear Repulsion | 2817.69737573 | Eh |
| Electronic Energy | -4052.56915402 | Eh |
| One Electron Energy | -7281.38936941 | Eh |
| Two Electron Energy | 3228.82021538 | Eh |
| Potential Energy | -2464.22430540 | Eh |
| Kinetic Energy | 1229.35252711 | Eh |
| Virial Ratio | 2.00448956 | |
| Dispersion correction | -0.036556499 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.78629 | 9.00379 | 0.21750 |
| y | -11.76297 | 11.72643 | -0.03654 |
| z | 37.60817 | -38.07417 | -0.46600 |
| μ [Debye] | 1.31044 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87177829 | Eh |
| Final Single Point Energy | -1234.90833479 | |
| Nuclear Repulsion | 2817.69737573 | Eh |
| Dispersion correction | -0.036556499 | Eh |
Report data
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