GENERAL INFO
| Title: | Acequinocyl_CONF486_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345316 |
| 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 | 1.359797 |
| O1 | C27 | 1.362710 |
| O2 | C18 | 1.209919 |
| O3 | C22 | 1.207246 |
| O4 | C27 | 1.192275 |
| C5 | H30 | 1.092569 |
| C5 | H29 | 1.095515 |
| C5 | C6 | 1.524627 |
| C5 | C7 | 1.523114 |
| C6 | C8 | 1.526650 |
| C6 | H31 | 1.094290 |
| C6 | H32 | 1.096687 |
| C7 | H33 | 1.095495 |
| C7 | C9 | 1.524519 |
| C7 | H34 | 1.095950 |
| C8 | H35 | 1.094751 |
| C8 | C10 | 1.525573 |
| C8 | H36 | 1.094556 |
| C9 | H37 | 1.094143 |
| C9 | C11 | 1.524545 |
| C9 | H38 | 1.094324 |
| C10 | H40 | 1.095776 |
| C10 | C12 | 1.525708 |
| C10 | H39 | 1.094421 |
| C11 | H42 | 1.090954 |
| C11 | H41 | 1.094036 |
| C11 | C13 | 1.536696 |
| C12 | H44 | 1.094593 |
| C12 | H43 | 1.095816 |
| C12 | C14 | 1.524330 |
| C13 | H46 | 1.091619 |
| C13 | H45 | 1.089627 |
| C13 | C15 | 1.498078 |
| C14 | C16 | 1.523587 |
| C14 | H48 | 1.095823 |
| C14 | H47 | 1.094415 |
| C15 | C18 | 1.488451 |
| C15 | C17 | 1.340151 |
| C16 | H50 | 1.094323 |
| C16 | H49 | 1.094369 |
| C16 | C21 | 1.521680 |
| C17 | C22 | 1.488014 |
| C18 | C19 | 1.486057 |
| C19 | C23 | 1.389604 |
| C19 | C20 | 1.393077 |
| C20 | C24 | 1.389263 |
| C20 | C22 | 1.476916 |
| C21 | H52 | 1.090273 |
| C21 | H53 | 1.091344 |
| C21 | H51 | 1.091280 |
| C23 | H54 | 1.081304 |
| C23 | C25 | 1.384739 |
| C24 | C26 | 1.384146 |
| C24 | H55 | 1.081365 |
| C25 | H56 | 1.081816 |
| C25 | C26 | 1.389231 |
| C26 | H57 | 1.081739 |
| C27 | C28 | 1.494856 |
| C28 | H59 | 1.085910 |
| C28 | H58 | 1.091077 |
| C28 | H60 | 1.089399 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87403393 | Eh |
| Nuclear Repulsion | 2603.97475692 | Eh |
| Electronic Energy | -3838.84879085 | Eh |
| One Electron Energy | -6853.60421737 | Eh |
| Two Electron Energy | 3014.75542651 | Eh |
| Potential Energy | -2464.21015803 | Eh |
| Kinetic Energy | 1229.33612410 | Eh |
| Virial Ratio | 2.00450480 | |
| Dispersion correction | -0.030792817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.32235 | 35.46729 | 0.14494 |
| y | -33.88730 | 33.82768 | -0.05962 |
| z | 49.78077 | -50.02968 | -0.24890 |
| μ [Debye] | 0.74764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87403393 | Eh |
| Final Single Point Energy | -1234.90482675 | |
| Nuclear Repulsion | 2603.97475692 | Eh |
| Dispersion correction | -0.030792817 | Eh |
Report data
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