GENERAL INFO
| Title: | Acequinocyl_CONF227_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345369 |
| 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 | 1.362676 |
| O1 | C17 | 1.359253 |
| O2 | C18 | 1.210043 |
| O3 | C22 | 1.207705 |
| O4 | C27 | 1.192055 |
| C5 | H29 | 1.094563 |
| C5 | H30 | 1.093702 |
| C5 | C6 | 1.526280 |
| C5 | C7 | 1.527954 |
| C6 | H31 | 1.094692 |
| C6 | H32 | 1.094923 |
| C6 | C8 | 1.525149 |
| C7 | H34 | 1.094701 |
| C7 | C9 | 1.526905 |
| C7 | H33 | 1.093283 |
| C8 | C10 | 1.526680 |
| C8 | H36 | 1.095178 |
| C8 | H35 | 1.093844 |
| C9 | H38 | 1.093794 |
| C9 | H37 | 1.094869 |
| C9 | C11 | 1.522513 |
| C10 | C12 | 1.526625 |
| C10 | H39 | 1.094662 |
| C10 | H40 | 1.094795 |
| C11 | H41 | 1.094434 |
| C11 | C13 | 1.532844 |
| C11 | H42 | 1.091117 |
| C12 | H44 | 1.094738 |
| C12 | H43 | 1.094790 |
| C12 | C14 | 1.523806 |
| C13 | H46 | 1.091871 |
| C13 | C15 | 1.498165 |
| C13 | H45 | 1.090312 |
| C14 | H47 | 1.094769 |
| C14 | H48 | 1.096149 |
| C14 | C16 | 1.523113 |
| C15 | C18 | 1.487514 |
| C15 | C17 | 1.339779 |
| C16 | C21 | 1.521259 |
| C16 | H49 | 1.094540 |
| C16 | H50 | 1.094803 |
| C17 | C22 | 1.486782 |
| C18 | C19 | 1.486051 |
| C19 | C23 | 1.389663 |
| C19 | C20 | 1.393356 |
| C20 | C24 | 1.388741 |
| C20 | C22 | 1.476178 |
| C21 | H51 | 1.090448 |
| C21 | H53 | 1.091482 |
| C21 | H52 | 1.090194 |
| C23 | H54 | 1.081325 |
| C23 | C25 | 1.384966 |
| C24 | C26 | 1.383919 |
| C24 | H55 | 1.081255 |
| C25 | H56 | 1.081771 |
| C25 | C26 | 1.389184 |
| C26 | H57 | 1.081731 |
| C27 | C28 | 1.495039 |
| C28 | H59 | 1.089205 |
| C28 | H60 | 1.090783 |
| C28 | H58 | 1.085716 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87226713 | Eh |
| Nuclear Repulsion | 2826.25508769 | Eh |
| Electronic Energy | -4061.12735482 | Eh |
| One Electron Energy | -7298.50018740 | Eh |
| Two Electron Energy | 3237.37283258 | Eh |
| Potential Energy | -2464.22092472 | Eh |
| Kinetic Energy | 1229.34865759 | Eh |
| Virial Ratio | 2.00449312 | |
| Dispersion correction | -0.036386935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.26890 | 8.44803 | 0.17914 |
| y | -9.79805 | 9.81094 | 0.01289 |
| z | 34.89905 | -35.25507 | -0.35603 |
| μ [Debye] | 1.01357 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87226713 | Eh |
| Final Single Point Energy | -1234.90865407 | |
| Nuclear Repulsion | 2826.25508769 | Eh |
| Dispersion correction | -0.036386935 | Eh |
Report data
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