GENERAL INFO
| Title: | Acequinocyl_CONF42_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345323 |
| 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 | 1.361180 |
| O1 | C17 | 1.360304 |
| O2 | C18 | 1.209597 |
| O3 | C22 | 1.208197 |
| O4 | C27 | 1.191811 |
| C5 | C6 | 1.526252 |
| C5 | H30 | 1.095293 |
| C5 | H29 | 1.093179 |
| C5 | C7 | 1.523205 |
| C6 | C8 | 1.525599 |
| C6 | H32 | 1.094485 |
| C6 | H31 | 1.095856 |
| C7 | C9 | 1.528785 |
| C7 | H34 | 1.091039 |
| C7 | H33 | 1.094679 |
| C8 | C10 | 1.523247 |
| C8 | H36 | 1.094279 |
| C8 | H35 | 1.095253 |
| C9 | C11 | 1.530553 |
| C9 | H37 | 1.093524 |
| C9 | H38 | 1.094501 |
| C10 | H40 | 1.095798 |
| C10 | H39 | 1.095613 |
| C10 | C12 | 1.522867 |
| C11 | C13 | 1.538110 |
| C11 | H42 | 1.092903 |
| C11 | H41 | 1.092504 |
| C12 | C14 | 1.524142 |
| C12 | H43 | 1.096178 |
| C12 | H44 | 1.094188 |
| C13 | C15 | 1.496239 |
| C13 | H46 | 1.090168 |
| C13 | H45 | 1.091110 |
| C14 | H47 | 1.094564 |
| C14 | C16 | 1.525721 |
| C14 | H48 | 1.095686 |
| C15 | C18 | 1.488192 |
| C15 | C17 | 1.339679 |
| C16 | H49 | 1.093237 |
| C16 | H50 | 1.094224 |
| C16 | C21 | 1.522771 |
| C17 | C22 | 1.484502 |
| C18 | C19 | 1.485666 |
| C19 | C23 | 1.389217 |
| C19 | C20 | 1.394017 |
| C20 | C22 | 1.477437 |
| C20 | C24 | 1.388952 |
| C21 | H53 | 1.090525 |
| C21 | H52 | 1.091819 |
| C21 | H51 | 1.090334 |
| C23 | C25 | 1.384577 |
| C23 | H54 | 1.081263 |
| C24 | H55 | 1.081625 |
| C24 | C26 | 1.384641 |
| C25 | H56 | 1.081772 |
| C25 | C26 | 1.388709 |
| C26 | H57 | 1.081774 |
| C27 | C28 | 1.495069 |
| C28 | H59 | 1.088934 |
| C28 | H60 | 1.091121 |
| C28 | H58 | 1.085780 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87019101 | Eh |
| Nuclear Repulsion | 2808.44734204 | Eh |
| Electronic Energy | -4043.31753306 | Eh |
| One Electron Energy | -7262.81033147 | Eh |
| Two Electron Energy | 3219.49279841 | Eh |
| Potential Energy | -2464.21947398 | Eh |
| Kinetic Energy | 1229.34928296 | Eh |
| Virial Ratio | 2.00449092 | |
| Dispersion correction | -0.036315657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.13206 | 20.15772 | 0.02566 |
| y | -5.09959 | 5.06092 | -0.03867 |
| z | 26.36694 | -26.69150 | -0.32456 |
| μ [Debye] | 0.83335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87019101 | Eh |
| Final Single Point Energy | -1234.90650667 | |
| Nuclear Repulsion | 2808.44734204 | Eh |
| Dispersion correction | -0.036315657 | Eh |
Report data
This HTML file
