GENERAL INFO
| Title: | Acequinocyl_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345312 |
| 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 | 1.358872 |
| O1 | C27 | 1.363643 |
| O2 | C18 | 1.209652 |
| O3 | C22 | 1.207758 |
| O4 | C27 | 1.192418 |
| C5 | H29 | 1.094466 |
| C5 | H30 | 1.094568 |
| C5 | C6 | 1.525153 |
| C5 | C7 | 1.530126 |
| C6 | H32 | 1.095336 |
| C6 | H31 | 1.094387 |
| C6 | C8 | 1.523538 |
| C7 | C9 | 1.526287 |
| C7 | H33 | 1.093894 |
| C7 | H34 | 1.094503 |
| C8 | H36 | 1.095069 |
| C8 | C10 | 1.526680 |
| C8 | H35 | 1.095567 |
| C9 | H37 | 1.094207 |
| C9 | H38 | 1.091166 |
| C9 | C11 | 1.525013 |
| C10 | H40 | 1.095601 |
| C10 | H39 | 1.094959 |
| C10 | C12 | 1.525055 |
| C11 | H42 | 1.090906 |
| C11 | H41 | 1.092962 |
| C11 | C13 | 1.536469 |
| C12 | H44 | 1.093347 |
| C12 | H43 | 1.096567 |
| C12 | C14 | 1.523584 |
| C13 | C15 | 1.497941 |
| C13 | H46 | 1.091467 |
| C13 | H45 | 1.090396 |
| C14 | H47 | 1.094963 |
| C14 | C16 | 1.526397 |
| C14 | H48 | 1.095670 |
| C15 | C18 | 1.488796 |
| C15 | C17 | 1.340432 |
| C16 | H50 | 1.094535 |
| C16 | C21 | 1.523349 |
| C16 | H49 | 1.093701 |
| C17 | C22 | 1.488580 |
| C18 | C19 | 1.484940 |
| C19 | C23 | 1.389072 |
| C19 | C20 | 1.392968 |
| C20 | C24 | 1.388878 |
| C20 | C22 | 1.475704 |
| C21 | H52 | 1.091600 |
| C21 | H51 | 1.090740 |
| C21 | H53 | 1.089605 |
| C23 | C25 | 1.384818 |
| C23 | H54 | 1.081237 |
| C24 | C26 | 1.384386 |
| C24 | H55 | 1.081375 |
| C25 | H56 | 1.081748 |
| C25 | C26 | 1.388937 |
| C26 | H57 | 1.081701 |
| C27 | C28 | 1.494309 |
| C28 | H59 | 1.088908 |
| C28 | H60 | 1.090928 |
| C28 | H58 | 1.085647 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87125920 | Eh |
| Nuclear Repulsion | 2866.95097471 | Eh |
| Electronic Energy | -4101.82223391 | Eh |
| One Electron Energy | -7379.90616822 | Eh |
| Two Electron Energy | 3278.08393431 | Eh |
| Potential Energy | -2464.21681273 | Eh |
| Kinetic Energy | 1229.34555354 | Eh |
| Virial Ratio | 2.00449484 | |
| Dispersion correction | -0.038258692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.91320 | 11.97444 | 0.06124 |
| y | -10.99585 | 10.98181 | -0.01404 |
| z | 26.94431 | -27.29641 | -0.35210 |
| μ [Debye] | 0.90911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8712592 | Eh |
| Final Single Point Energy | -1234.90951789 | |
| Nuclear Repulsion | 2866.95097471 | Eh |
| Dispersion correction | -0.038258692 | Eh |
Report data
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