GENERAL INFO
| Title: | Acequinocyl_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345404 |
| 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 | 1.365378 |
| O1 | C17 | 1.359442 |
| O2 | C18 | 1.209863 |
| O3 | C22 | 1.207988 |
| O4 | C27 | 1.190441 |
| C5 | H30 | 1.094208 |
| C5 | H29 | 1.095459 |
| C5 | C7 | 1.528241 |
| C5 | C6 | 1.524091 |
| C6 | H31 | 1.094380 |
| C6 | H32 | 1.095474 |
| C6 | C8 | 1.522569 |
| C7 | C9 | 1.527533 |
| C7 | H34 | 1.094187 |
| C7 | H33 | 1.094605 |
| C8 | C10 | 1.522701 |
| C8 | H35 | 1.095768 |
| C8 | H36 | 1.095522 |
| C9 | H38 | 1.092293 |
| C9 | H37 | 1.091399 |
| C9 | C11 | 1.535029 |
| C10 | C12 | 1.522391 |
| C10 | H40 | 1.095506 |
| C10 | H39 | 1.095482 |
| C11 | C13 | 1.534516 |
| C11 | H41 | 1.091098 |
| C11 | H42 | 1.092476 |
| C12 | C14 | 1.522174 |
| C12 | H43 | 1.095582 |
| C12 | H44 | 1.095616 |
| C13 | H45 | 1.092326 |
| C13 | H46 | 1.089697 |
| C13 | C15 | 1.501416 |
| C14 | H48 | 1.095392 |
| C14 | H47 | 1.095457 |
| C14 | C16 | 1.522770 |
| C15 | C18 | 1.487713 |
| C15 | C17 | 1.339470 |
| C16 | H49 | 1.094071 |
| C16 | H50 | 1.094648 |
| C16 | C21 | 1.521760 |
| C17 | C22 | 1.484774 |
| C18 | C19 | 1.487236 |
| C19 | C23 | 1.389797 |
| C19 | C20 | 1.393513 |
| C20 | C24 | 1.389301 |
| C20 | C22 | 1.476371 |
| C21 | H53 | 1.090177 |
| C21 | H51 | 1.091146 |
| C21 | H52 | 1.091685 |
| C23 | C25 | 1.384835 |
| C23 | H54 | 1.081220 |
| C24 | H55 | 1.081476 |
| C24 | C26 | 1.384054 |
| C25 | H56 | 1.081759 |
| C25 | C26 | 1.389303 |
| C26 | H57 | 1.082000 |
| C27 | C28 | 1.495272 |
| C28 | H59 | 1.089182 |
| C28 | H60 | 1.085725 |
| C28 | H58 | 1.090911 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87129311 | Eh |
| Nuclear Repulsion | 2793.58720482 | Eh |
| Electronic Energy | -4028.45849792 | Eh |
| One Electron Energy | -7232.59260261 | Eh |
| Two Electron Energy | 3204.13410469 | Eh |
| Potential Energy | -2464.22330961 | Eh |
| Kinetic Energy | 1229.35201651 | Eh |
| Virial Ratio | 2.00448958 | |
| Dispersion correction | -0.036544545 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.91688 | 20.68386 | -0.23302 |
| y | -0.57933 | 0.39730 | -0.18203 |
| z | 29.94567 | -29.30424 | 0.64143 |
| μ [Debye] | 1.79528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87129311 | Eh |
| Final Single Point Energy | -1234.90783765 | |
| Nuclear Repulsion | 2793.58720482 | Eh |
| Dispersion correction | -0.036544545 | Eh |
Report data
This HTML file
