GENERAL INFO
| Title: | Acequinocyl_CONF317_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345340 |
| 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 | 1.360143 |
| O1 | C27 | 1.362439 |
| O2 | C18 | 1.209333 |
| O3 | C22 | 1.208301 |
| O4 | C27 | 1.192535 |
| C5 | H30 | 1.094386 |
| C5 | H29 | 1.094200 |
| C5 | C7 | 1.531122 |
| C5 | C6 | 1.523717 |
| C6 | H31 | 1.093624 |
| C6 | H32 | 1.096115 |
| C6 | C8 | 1.523516 |
| C7 | H33 | 1.094590 |
| C7 | C9 | 1.526956 |
| C7 | H34 | 1.094071 |
| C8 | H36 | 1.095577 |
| C8 | H35 | 1.093845 |
| C8 | C10 | 1.523235 |
| C9 | H38 | 1.093315 |
| C9 | H37 | 1.091118 |
| C9 | C11 | 1.526364 |
| C10 | H39 | 1.095984 |
| C10 | H40 | 1.093435 |
| C10 | C12 | 1.523643 |
| C11 | H41 | 1.091949 |
| C11 | H42 | 1.093500 |
| C11 | C13 | 1.537628 |
| C12 | H43 | 1.094073 |
| C12 | H44 | 1.095445 |
| C12 | C14 | 1.527527 |
| C13 | H46 | 1.090158 |
| C13 | C15 | 1.498725 |
| C13 | H45 | 1.090772 |
| C14 | H48 | 1.096400 |
| C14 | H47 | 1.094391 |
| C14 | C16 | 1.525252 |
| C15 | C18 | 1.488569 |
| C15 | C17 | 1.339588 |
| C16 | H49 | 1.093966 |
| C16 | H50 | 1.092640 |
| C16 | C21 | 1.521749 |
| C17 | C22 | 1.485402 |
| C18 | C19 | 1.485727 |
| C19 | C20 | 1.393154 |
| C19 | C23 | 1.389089 |
| C20 | C24 | 1.388903 |
| C20 | C22 | 1.475927 |
| C21 | H51 | 1.091418 |
| C21 | H53 | 1.090246 |
| C21 | H52 | 1.092632 |
| C23 | C25 | 1.385083 |
| C23 | H54 | 1.081361 |
| C24 | C26 | 1.384212 |
| C24 | H55 | 1.081552 |
| C25 | H56 | 1.081808 |
| C25 | C26 | 1.389018 |
| C26 | H57 | 1.081937 |
| C27 | C28 | 1.494986 |
| C28 | H60 | 1.085863 |
| C28 | H59 | 1.091182 |
| C28 | H58 | 1.089426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87121294 | Eh |
| Nuclear Repulsion | 2838.30592182 | Eh |
| Electronic Energy | -4073.17713476 | Eh |
| One Electron Energy | -7322.59226452 | Eh |
| Two Electron Energy | 3249.41512976 | Eh |
| Potential Energy | -2464.21117897 | Eh |
| Kinetic Energy | 1229.33996603 | Eh |
| Virial Ratio | 2.00449936 | |
| Dispersion correction | -0.037091034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.15525 | 15.19922 | 0.04396 |
| y | -9.81033 | 9.68871 | -0.12161 |
| z | 25.75145 | -26.00936 | -0.25791 |
| μ [Debye] | 0.73334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87121294 | Eh |
| Final Single Point Energy | -1234.90830397 | |
| Nuclear Repulsion | 2838.30592182 | Eh |
| Dispersion correction | -0.037091034 | Eh |
Report data
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