GENERAL INFO
| Title: | Acequinocyl_CONF437_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345321 |
| 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 | 1.361960 |
| O1 | C17 | 1.360093 |
| O2 | C18 | 1.209508 |
| O3 | C22 | 1.208174 |
| O4 | C27 | 1.191838 |
| C5 | H29 | 1.094970 |
| C5 | C7 | 1.526296 |
| C5 | H30 | 1.093637 |
| C5 | C6 | 1.527060 |
| C6 | H32 | 1.093310 |
| C6 | H31 | 1.094839 |
| C6 | C8 | 1.526752 |
| C7 | H33 | 1.094290 |
| C7 | H34 | 1.093791 |
| C7 | C9 | 1.527987 |
| C8 | H35 | 1.092584 |
| C8 | C10 | 1.524140 |
| C8 | H36 | 1.093964 |
| C9 | H38 | 1.093881 |
| C9 | H37 | 1.094364 |
| C9 | C11 | 1.532097 |
| C10 | C12 | 1.523477 |
| C10 | H39 | 1.096248 |
| C10 | H40 | 1.095404 |
| C11 | H41 | 1.092575 |
| C11 | C13 | 1.538299 |
| C11 | H42 | 1.090986 |
| C12 | H43 | 1.095357 |
| C12 | H44 | 1.094864 |
| C12 | C14 | 1.521743 |
| C13 | H46 | 1.093083 |
| C13 | C15 | 1.494945 |
| C13 | H45 | 1.089367 |
| C14 | H48 | 1.095832 |
| C14 | H47 | 1.095699 |
| C14 | C16 | 1.523169 |
| C15 | C18 | 1.487435 |
| C15 | C17 | 1.340278 |
| C16 | H50 | 1.095088 |
| C16 | H49 | 1.093992 |
| C16 | C21 | 1.521484 |
| C17 | C22 | 1.485613 |
| C18 | C19 | 1.485638 |
| C19 | C20 | 1.393814 |
| C19 | C23 | 1.389201 |
| C20 | C24 | 1.389501 |
| C20 | C22 | 1.477539 |
| C21 | H52 | 1.091982 |
| C21 | H51 | 1.091095 |
| C21 | H53 | 1.090326 |
| C23 | H54 | 1.081366 |
| C23 | C25 | 1.384821 |
| C24 | C26 | 1.384217 |
| C24 | H55 | 1.081585 |
| C25 | H56 | 1.081805 |
| C25 | C26 | 1.389256 |
| C26 | H57 | 1.081999 |
| C27 | C28 | 1.495164 |
| C28 | H58 | 1.085662 |
| C28 | H59 | 1.089138 |
| C28 | H60 | 1.090849 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86817556 | Eh |
| Nuclear Repulsion | 2828.33449862 | Eh |
| Electronic Energy | -4063.20267419 | Eh |
| One Electron Energy | -7302.54576313 | Eh |
| Two Electron Energy | 3239.34308894 | Eh |
| Potential Energy | -2464.21038796 | Eh |
| Kinetic Energy | 1229.34221240 | Eh |
| Virial Ratio | 2.00449506 | |
| Dispersion correction | -0.037664253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.87010 | 19.86231 | -0.00779 |
| y | -1.26303 | 1.25841 | -0.00462 |
| z | 28.04081 | -28.42486 | -0.38405 |
| μ [Debye] | 0.97644 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86817556 | Eh |
| Final Single Point Energy | -1234.90583982 | |
| Nuclear Repulsion | 2828.33449862 | Eh |
| Dispersion correction | -0.037664253 | Eh |
Report data
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