GENERAL INFO
| Title: | Acequinocyl_CONF232_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345366 |
| 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 | 1.359399 |
| O1 | C27 | 1.363716 |
| O2 | C18 | 1.209369 |
| O3 | C22 | 1.207593 |
| O4 | C27 | 1.191490 |
| C5 | H29 | 1.093699 |
| C5 | C6 | 1.527346 |
| C5 | H30 | 1.094270 |
| C5 | C7 | 1.531637 |
| C6 | H32 | 1.093837 |
| C6 | C8 | 1.523642 |
| C6 | H31 | 1.093827 |
| C7 | C9 | 1.525478 |
| C7 | H34 | 1.093468 |
| C7 | H33 | 1.094491 |
| C8 | C10 | 1.523806 |
| C8 | H35 | 1.095645 |
| C8 | H36 | 1.095075 |
| C9 | H38 | 1.093333 |
| C9 | H37 | 1.091872 |
| C9 | C11 | 1.523601 |
| C10 | H40 | 1.095223 |
| C10 | C12 | 1.522712 |
| C10 | H39 | 1.096111 |
| C11 | H42 | 1.093911 |
| C11 | C13 | 1.537172 |
| C11 | H41 | 1.092753 |
| C12 | H44 | 1.095485 |
| C12 | C14 | 1.522705 |
| C12 | H43 | 1.095871 |
| C13 | H46 | 1.090306 |
| C13 | H45 | 1.090543 |
| C13 | C15 | 1.498556 |
| C14 | H47 | 1.094902 |
| C14 | H48 | 1.095418 |
| C14 | C16 | 1.522854 |
| C15 | C17 | 1.339657 |
| C15 | C18 | 1.488109 |
| C16 | H49 | 1.094822 |
| C16 | H50 | 1.094144 |
| C16 | C21 | 1.521571 |
| C17 | C22 | 1.486428 |
| C18 | C19 | 1.486115 |
| C19 | C23 | 1.389535 |
| C19 | C20 | 1.393424 |
| C20 | C24 | 1.389255 |
| C20 | C22 | 1.477459 |
| C21 | H53 | 1.091097 |
| C21 | H52 | 1.092054 |
| C21 | H51 | 1.090280 |
| C23 | C25 | 1.384686 |
| C23 | H54 | 1.081338 |
| C24 | H55 | 1.081438 |
| C24 | C26 | 1.384348 |
| C25 | C26 | 1.389402 |
| C25 | H56 | 1.081908 |
| C26 | H57 | 1.081930 |
| C27 | C28 | 1.494872 |
| C28 | H60 | 1.089178 |
| C28 | H59 | 1.085715 |
| C28 | H58 | 1.090856 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87182635 | Eh |
| Nuclear Repulsion | 2791.21264872 | Eh |
| Electronic Energy | -4026.08447507 | Eh |
| One Electron Energy | -7228.16488761 | Eh |
| Two Electron Energy | 3202.08041254 | Eh |
| Potential Energy | -2464.21914635 | Eh |
| Kinetic Energy | 1229.34732000 | Eh |
| Virial Ratio | 2.00449385 | |
| Dispersion correction | -0.035790593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.11330 | 19.16897 | 0.05567 |
| y | 1.36195 | -1.41738 | -0.05543 |
| z | 32.64522 | -32.88413 | -0.23891 |
| μ [Debye] | 0.63926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87182635 | Eh |
| Final Single Point Energy | -1234.90761694 | |
| Nuclear Repulsion | 2791.21264872 | Eh |
| Dispersion correction | -0.035790593 | Eh |
Report data
This HTML file
