GENERAL INFO
| Title: | Acequinocyl_CONF57_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345310 |
| 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 | 1.363541 |
| O1 | C17 | 1.359161 |
| O2 | C18 | 1.209876 |
| O3 | C22 | 1.207693 |
| O4 | C27 | 1.192052 |
| C5 | H29 | 1.093231 |
| C5 | H30 | 1.094907 |
| C5 | C6 | 1.531466 |
| C5 | C7 | 1.528499 |
| C6 | H31 | 1.093402 |
| C6 | H32 | 1.094719 |
| C6 | C8 | 1.527016 |
| C7 | H33 | 1.093977 |
| C7 | C9 | 1.529363 |
| C7 | H34 | 1.094454 |
| C8 | H35 | 1.094137 |
| C8 | C10 | 1.526487 |
| C8 | H36 | 1.095078 |
| C9 | H38 | 1.092727 |
| C9 | H37 | 1.094190 |
| C9 | C11 | 1.523287 |
| C10 | H39 | 1.096482 |
| C10 | H40 | 1.093868 |
| C10 | C12 | 1.525557 |
| C11 | H42 | 1.091632 |
| C11 | H41 | 1.093347 |
| C11 | C13 | 1.534709 |
| C12 | H44 | 1.093426 |
| C12 | H43 | 1.095908 |
| C12 | C14 | 1.523397 |
| C13 | C15 | 1.498007 |
| C13 | H46 | 1.091360 |
| C13 | H45 | 1.090602 |
| C14 | C16 | 1.523285 |
| C14 | H48 | 1.096072 |
| C14 | H47 | 1.094731 |
| C15 | C18 | 1.488338 |
| C15 | C17 | 1.340576 |
| C16 | C21 | 1.521588 |
| C16 | H50 | 1.094674 |
| C16 | H49 | 1.094193 |
| C17 | C22 | 1.488598 |
| C18 | C19 | 1.485407 |
| C19 | C23 | 1.389294 |
| C19 | C20 | 1.392965 |
| C20 | C24 | 1.389603 |
| C20 | C22 | 1.476909 |
| C21 | H53 | 1.091517 |
| C21 | H51 | 1.090431 |
| C21 | H52 | 1.091212 |
| C23 | C25 | 1.384557 |
| C23 | H54 | 1.081280 |
| C24 | H55 | 1.081508 |
| C24 | C26 | 1.384438 |
| C25 | H56 | 1.081856 |
| C25 | C26 | 1.389438 |
| C26 | H57 | 1.081712 |
| C27 | C28 | 1.495300 |
| C28 | H60 | 1.091057 |
| C28 | H59 | 1.089249 |
| C28 | H58 | 1.085716 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87108461 | Eh |
| Nuclear Repulsion | 2829.57782121 | Eh |
| Electronic Energy | -4064.44890582 | Eh |
| One Electron Energy | -7305.01159143 | Eh |
| Two Electron Energy | 3240.56268562 | Eh |
| Potential Energy | -2464.20695632 | Eh |
| Kinetic Energy | 1229.33587171 | Eh |
| Virial Ratio | 2.00450260 | |
| Dispersion correction | -0.037470116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.46478 | 12.59643 | 0.13165 |
| y | 1.99641 | -2.00705 | -0.01064 |
| z | 34.38125 | -34.81348 | -0.43223 |
| μ [Debye] | 1.14879 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87108461 | Eh |
| Final Single Point Energy | -1234.90855473 | |
| Nuclear Repulsion | 2829.57782121 | Eh |
| Dispersion correction | -0.037470116 | Eh |
Report data
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