GENERAL INFO
| Title: | Acequinocyl_CONF109_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345405 |
| 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 | 1.359576 |
| O1 | C27 | 1.365917 |
| O2 | C18 | 1.210009 |
| O3 | C22 | 1.207900 |
| O4 | C27 | 1.190341 |
| C5 | H30 | 1.094554 |
| C5 | C6 | 1.526989 |
| C5 | H29 | 1.095410 |
| C5 | C7 | 1.522458 |
| C6 | H32 | 1.094315 |
| C6 | H31 | 1.095377 |
| C6 | C8 | 1.524548 |
| C7 | C9 | 1.525329 |
| C7 | H33 | 1.095802 |
| C7 | H34 | 1.090670 |
| C8 | C10 | 1.522740 |
| C8 | H36 | 1.095863 |
| C8 | H35 | 1.094334 |
| C9 | H37 | 1.093944 |
| C9 | H38 | 1.093923 |
| C9 | C11 | 1.529699 |
| C10 | H40 | 1.095470 |
| C10 | C12 | 1.522889 |
| C10 | H39 | 1.095391 |
| C11 | H42 | 1.093410 |
| C11 | H41 | 1.092577 |
| C11 | C13 | 1.537238 |
| C12 | C14 | 1.522739 |
| C12 | H44 | 1.095413 |
| C12 | H43 | 1.094165 |
| C13 | H46 | 1.091662 |
| C13 | H45 | 1.089913 |
| C13 | C15 | 1.498036 |
| C14 | H48 | 1.094308 |
| C14 | C16 | 1.527249 |
| C14 | H47 | 1.095602 |
| C15 | C17 | 1.338918 |
| C15 | C18 | 1.488216 |
| C16 | H50 | 1.093018 |
| C16 | H49 | 1.094750 |
| C16 | C21 | 1.523151 |
| C17 | C22 | 1.483917 |
| C18 | C19 | 1.486297 |
| C19 | C20 | 1.393583 |
| C19 | C23 | 1.389566 |
| C20 | C24 | 1.389350 |
| C20 | C22 | 1.477000 |
| C21 | H52 | 1.091433 |
| C21 | H53 | 1.090514 |
| C21 | H51 | 1.090729 |
| C23 | C25 | 1.384509 |
| C23 | H54 | 1.081323 |
| C24 | H55 | 1.081481 |
| C24 | C26 | 1.383859 |
| C25 | H56 | 1.082049 |
| C25 | C26 | 1.388995 |
| C26 | H57 | 1.081923 |
| C27 | C28 | 1.494861 |
| C28 | H60 | 1.090923 |
| C28 | H59 | 1.088948 |
| C28 | H58 | 1.085782 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87069073 | Eh |
| Nuclear Repulsion | 2756.60000335 | Eh |
| Electronic Energy | -3991.47069408 | Eh |
| One Electron Energy | -7158.72062853 | Eh |
| Two Electron Energy | 3167.24993446 | Eh |
| Potential Energy | -2464.23358378 | Eh |
| Kinetic Energy | 1229.36289305 | Eh |
| Virial Ratio | 2.00448020 | |
| Dispersion correction | -0.035016644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.20148 | 17.10611 | -0.09537 |
| y | 30.91989 | -30.24458 | 0.67531 |
| z | 18.12862 | -18.05339 | 0.07524 |
| μ [Debye] | 1.74405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87069073 | Eh |
| Final Single Point Energy | -1234.90570737 | |
| Nuclear Repulsion | 2756.60000335 | Eh |
| Dispersion correction | -0.035016644 | Eh |
Report data
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