GENERAL INFO
| Title: | Acequinocyl_CONF311_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345341 |
| 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 | 1.364118 |
| O1 | C17 | 1.358724 |
| O2 | C18 | 1.209868 |
| O3 | C22 | 1.207347 |
| O4 | C27 | 1.191622 |
| C5 | H29 | 1.093195 |
| C5 | H30 | 1.096601 |
| C5 | C7 | 1.530452 |
| C5 | C6 | 1.527496 |
| C6 | H31 | 1.095510 |
| C6 | C8 | 1.524482 |
| C6 | H32 | 1.092701 |
| C7 | H33 | 1.094126 |
| C7 | C9 | 1.528754 |
| C7 | H34 | 1.094539 |
| C8 | H35 | 1.095230 |
| C8 | H36 | 1.094608 |
| C8 | C10 | 1.523126 |
| C9 | H38 | 1.092156 |
| C9 | H37 | 1.093174 |
| C9 | C11 | 1.531081 |
| C10 | H40 | 1.094768 |
| C10 | H39 | 1.095882 |
| C10 | C12 | 1.523497 |
| C11 | H42 | 1.090656 |
| C11 | H41 | 1.092540 |
| C11 | C13 | 1.536219 |
| C12 | C14 | 1.522527 |
| C12 | H43 | 1.095708 |
| C12 | H44 | 1.095894 |
| C13 | C15 | 1.497671 |
| C13 | H46 | 1.091791 |
| C13 | H45 | 1.089978 |
| C14 | H48 | 1.095603 |
| C14 | C16 | 1.523661 |
| C14 | H47 | 1.095494 |
| C15 | C18 | 1.488936 |
| C15 | C17 | 1.340654 |
| C16 | H50 | 1.094560 |
| C16 | C21 | 1.521728 |
| C16 | H49 | 1.094330 |
| C17 | C22 | 1.489313 |
| C18 | C19 | 1.484919 |
| C19 | C23 | 1.389211 |
| C19 | C20 | 1.393009 |
| C20 | C24 | 1.388980 |
| C20 | C22 | 1.476756 |
| C21 | H53 | 1.091271 |
| C21 | H51 | 1.090260 |
| C21 | H52 | 1.091156 |
| C23 | H54 | 1.081352 |
| C23 | C25 | 1.384861 |
| C24 | H55 | 1.081335 |
| C24 | C26 | 1.384546 |
| C25 | C26 | 1.389238 |
| C25 | H56 | 1.081903 |
| C26 | H57 | 1.081607 |
| C27 | C28 | 1.494692 |
| C28 | H60 | 1.090902 |
| C28 | H59 | 1.089043 |
| C28 | H58 | 1.085516 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87096951 | Eh |
| Nuclear Repulsion | 2747.07906006 | Eh |
| Electronic Energy | -3981.95002957 | Eh |
| One Electron Energy | -7139.94303950 | Eh |
| Two Electron Energy | 3157.99300992 | Eh |
| Potential Energy | -2464.20616759 | Eh |
| Kinetic Energy | 1229.33519808 | Eh |
| Virial Ratio | 2.00450306 | |
| Dispersion correction | -0.034209337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.82508 | 26.89361 | 0.06853 |
| y | 1.42085 | -1.44557 | -0.02472 |
| z | 36.12472 | -36.41292 | -0.28819 |
| μ [Debye] | 0.75557 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87096951 | Eh |
| Final Single Point Energy | -1234.90517885 | |
| Nuclear Repulsion | 2747.07906006 | Eh |
| Dispersion correction | -0.034209337 | Eh |
Report data
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