GENERAL INFO
| Title: | Acequinocyl_CONF250_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345361 |
| 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 | 1.363662 |
| O1 | C17 | 1.360036 |
| O2 | C18 | 1.210098 |
| O3 | C22 | 1.207660 |
| O4 | C27 | 1.191839 |
| C5 | C7 | 1.528379 |
| C5 | H30 | 1.094040 |
| C5 | H29 | 1.095797 |
| C5 | C6 | 1.524749 |
| C6 | H32 | 1.094792 |
| C6 | C8 | 1.522406 |
| C6 | H31 | 1.094971 |
| C7 | H34 | 1.093142 |
| C7 | H33 | 1.094282 |
| C7 | C9 | 1.526959 |
| C8 | C10 | 1.523469 |
| C8 | H35 | 1.095259 |
| C8 | H36 | 1.095520 |
| C9 | H37 | 1.093667 |
| C9 | H38 | 1.093945 |
| C9 | C11 | 1.524864 |
| C10 | C12 | 1.522485 |
| C10 | H40 | 1.095363 |
| C10 | H39 | 1.096068 |
| C11 | H42 | 1.094089 |
| C11 | H41 | 1.091038 |
| C11 | C13 | 1.538742 |
| C12 | H44 | 1.095257 |
| C12 | C14 | 1.523316 |
| C12 | H43 | 1.095396 |
| C13 | C15 | 1.500014 |
| C13 | H45 | 1.091935 |
| C13 | H46 | 1.088866 |
| C14 | H47 | 1.096063 |
| C14 | C16 | 1.523450 |
| C14 | H48 | 1.095846 |
| C15 | C17 | 1.338529 |
| C15 | C18 | 1.488398 |
| C16 | H49 | 1.094120 |
| C16 | C21 | 1.521994 |
| C16 | H50 | 1.094063 |
| C17 | C22 | 1.486539 |
| C18 | C19 | 1.484914 |
| C19 | C23 | 1.388841 |
| C19 | C20 | 1.393565 |
| C20 | C24 | 1.388934 |
| C20 | C22 | 1.476800 |
| C21 | H53 | 1.091338 |
| C21 | H51 | 1.091341 |
| C21 | H52 | 1.090098 |
| C23 | H54 | 1.081117 |
| C23 | C25 | 1.384853 |
| C24 | C26 | 1.384687 |
| C24 | H55 | 1.081436 |
| C25 | C26 | 1.388896 |
| C25 | H56 | 1.081849 |
| C26 | H57 | 1.081660 |
| C27 | C28 | 1.494948 |
| C28 | H60 | 1.091045 |
| C28 | H59 | 1.089348 |
| C28 | H58 | 1.085806 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87300585 | Eh |
| Nuclear Repulsion | 2691.29961445 | Eh |
| Electronic Energy | -3926.17262030 | Eh |
| One Electron Energy | -7028.29680332 | Eh |
| Two Electron Energy | 3102.12418302 | Eh |
| Potential Energy | -2464.21959187 | Eh |
| Kinetic Energy | 1229.34658602 | Eh |
| Virial Ratio | 2.00449541 | |
| Dispersion correction | -0.032887673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.50029 | 29.53689 | 0.03660 |
| y | 3.08142 | -3.03674 | 0.04468 |
| z | 38.16266 | -38.31520 | -0.15254 |
| μ [Debye] | 0.41459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87300585 | Eh |
| Final Single Point Energy | -1234.90589352 | |
| Nuclear Repulsion | 2691.29961445 | Eh |
| Dispersion correction | -0.032887673 | Eh |
Report data
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