GENERAL INFO
| Title: | Acequinocyl_CONF289_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345351 |
| 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 | 1.363722 |
| O1 | C17 | 1.359393 |
| O2 | C18 | 1.209854 |
| O3 | C22 | 1.208105 |
| O4 | C27 | 1.192021 |
| C5 | C7 | 1.529639 |
| C5 | H29 | 1.093897 |
| C5 | H30 | 1.095512 |
| C5 | C6 | 1.526285 |
| C6 | H32 | 1.094489 |
| C6 | H31 | 1.094444 |
| C6 | C8 | 1.527915 |
| C7 | H34 | 1.094351 |
| C7 | C9 | 1.529101 |
| C7 | H33 | 1.093927 |
| C8 | C10 | 1.528208 |
| C8 | H35 | 1.094479 |
| C8 | H36 | 1.094899 |
| C9 | H38 | 1.092835 |
| C9 | H37 | 1.094356 |
| C9 | C11 | 1.522513 |
| C10 | H39 | 1.094904 |
| C10 | H40 | 1.095054 |
| C10 | C12 | 1.527005 |
| C11 | H42 | 1.091808 |
| C11 | H41 | 1.093651 |
| C11 | C13 | 1.533434 |
| C12 | C14 | 1.523982 |
| C12 | H43 | 1.096145 |
| C12 | H44 | 1.093870 |
| C13 | H46 | 1.091622 |
| C13 | H45 | 1.090666 |
| C13 | C15 | 1.496772 |
| C14 | C16 | 1.525031 |
| C14 | H47 | 1.096190 |
| C14 | H48 | 1.096158 |
| C15 | C18 | 1.488791 |
| C15 | C17 | 1.340065 |
| C16 | H49 | 1.094252 |
| C16 | H50 | 1.093608 |
| C16 | C21 | 1.521841 |
| C17 | C22 | 1.487420 |
| C18 | C19 | 1.485331 |
| C19 | C23 | 1.389384 |
| C19 | C20 | 1.393479 |
| C20 | C24 | 1.388827 |
| C20 | C22 | 1.476646 |
| C21 | H53 | 1.091311 |
| C21 | H52 | 1.090695 |
| C21 | H51 | 1.091053 |
| C23 | H54 | 1.081266 |
| C23 | C25 | 1.384831 |
| C24 | C26 | 1.384443 |
| C24 | H55 | 1.081417 |
| C25 | H56 | 1.081741 |
| C25 | C26 | 1.388766 |
| C26 | H57 | 1.081882 |
| C27 | C28 | 1.494530 |
| C28 | H59 | 1.085693 |
| C28 | H60 | 1.088830 |
| C28 | H58 | 1.091113 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87098140 | Eh |
| Nuclear Repulsion | 2819.53036374 | Eh |
| Electronic Energy | -4054.40134514 | Eh |
| One Electron Energy | -7285.02475879 | Eh |
| Two Electron Energy | 3230.62341365 | Eh |
| Potential Energy | -2464.20600177 | Eh |
| Kinetic Energy | 1229.33502038 | Eh |
| Virial Ratio | 2.00450322 | |
| Dispersion correction | -0.035612711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.86248 | 10.99171 | 0.12923 |
| y | -8.60104 | 8.58745 | -0.01359 |
| z | 30.40532 | -30.92443 | -0.51911 |
| μ [Debye] | 1.36019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8709814 | Eh |
| Final Single Point Energy | -1234.90659411 | |
| Nuclear Repulsion | 2819.53036374 | Eh |
| Dispersion correction | -0.035612711 | Eh |
Report data
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