GENERAL INFO
| Title: | Acequinocyl_CONF271_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345355 |
| 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 | 1.361510 |
| O1 | C17 | 1.360693 |
| O2 | C18 | 1.209950 |
| O3 | C22 | 1.207249 |
| O4 | C27 | 1.192980 |
| C5 | H29 | 1.095834 |
| C5 | C6 | 1.523419 |
| C5 | H30 | 1.094557 |
| C5 | C7 | 1.526752 |
| C6 | H32 | 1.095918 |
| C6 | H31 | 1.091572 |
| C6 | C8 | 1.524960 |
| C7 | C9 | 1.526036 |
| C7 | H33 | 1.094850 |
| C7 | H34 | 1.095019 |
| C8 | H36 | 1.094431 |
| C8 | C10 | 1.527678 |
| C8 | H35 | 1.096041 |
| C9 | H37 | 1.096839 |
| C9 | H38 | 1.092249 |
| C9 | C11 | 1.521706 |
| C10 | H40 | 1.095469 |
| C10 | H39 | 1.094422 |
| C10 | C12 | 1.524926 |
| C11 | H42 | 1.092470 |
| C11 | H41 | 1.093749 |
| C11 | C13 | 1.534734 |
| C12 | H44 | 1.092307 |
| C12 | H43 | 1.096488 |
| C12 | C14 | 1.522715 |
| C13 | H45 | 1.090599 |
| C13 | C15 | 1.497689 |
| C13 | H46 | 1.091334 |
| C14 | C16 | 1.524195 |
| C14 | H47 | 1.095676 |
| C14 | H48 | 1.095413 |
| C15 | C17 | 1.340206 |
| C15 | C18 | 1.488811 |
| C16 | H50 | 1.094405 |
| C16 | C21 | 1.521779 |
| C16 | H49 | 1.094951 |
| C17 | C22 | 1.488346 |
| C18 | C19 | 1.485376 |
| C19 | C23 | 1.389537 |
| C19 | C20 | 1.393005 |
| C20 | C22 | 1.476883 |
| C20 | C24 | 1.389151 |
| C21 | H52 | 1.090336 |
| C21 | H53 | 1.091375 |
| C21 | H51 | 1.091244 |
| C23 | H54 | 1.081269 |
| C23 | C25 | 1.384622 |
| C24 | C26 | 1.384199 |
| C24 | H55 | 1.081365 |
| C25 | H56 | 1.081775 |
| C25 | C26 | 1.389125 |
| C26 | H57 | 1.081703 |
| C27 | C28 | 1.494338 |
| C28 | H59 | 1.090878 |
| C28 | H60 | 1.086197 |
| C28 | H58 | 1.088946 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87539004 | Eh |
| Nuclear Repulsion | 2665.75513179 | Eh |
| Electronic Energy | -3900.63052183 | Eh |
| One Electron Energy | -6977.40993741 | Eh |
| Two Electron Energy | 3076.77941558 | Eh |
| Potential Energy | -2464.21358903 | Eh |
| Kinetic Energy | 1229.33819899 | Eh |
| Virial Ratio | 2.00450420 | |
| Dispersion correction | -0.030242719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.76338 | 20.91113 | 0.14776 |
| y | -29.54321 | 29.58558 | 0.04236 |
| z | 39.74808 | -40.15405 | -0.40596 |
| μ [Debye] | 1.10336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87539004 | Eh |
| Final Single Point Energy | -1234.90563276 | |
| Nuclear Repulsion | 2665.75513179 | Eh |
| Dispersion correction | -0.030242719 | Eh |
Report data
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