GENERAL INFO
| Title: | Acequinocyl_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345400 |
| 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 | 1.360197 |
| O1 | C27 | 1.365024 |
| O2 | C18 | 1.209874 |
| O3 | C22 | 1.208315 |
| O4 | C27 | 1.190616 |
| C5 | H30 | 1.095217 |
| C5 | C6 | 1.526261 |
| C5 | H29 | 1.094249 |
| C5 | C7 | 1.524372 |
| C6 | H31 | 1.095619 |
| C6 | C8 | 1.524543 |
| C6 | H32 | 1.094465 |
| C7 | C9 | 1.526578 |
| C7 | H33 | 1.095236 |
| C7 | H34 | 1.091163 |
| C8 | C10 | 1.523819 |
| C8 | H35 | 1.093035 |
| C8 | H36 | 1.096042 |
| C9 | H37 | 1.093924 |
| C9 | H38 | 1.094714 |
| C9 | C11 | 1.526826 |
| C10 | C12 | 1.525788 |
| C10 | H40 | 1.095830 |
| C10 | H39 | 1.094469 |
| C11 | H42 | 1.093212 |
| C11 | C13 | 1.535616 |
| C11 | H41 | 1.091148 |
| C12 | H43 | 1.094759 |
| C12 | H44 | 1.095538 |
| C12 | C14 | 1.524582 |
| C13 | H45 | 1.093260 |
| C13 | H46 | 1.089895 |
| C13 | C15 | 1.500173 |
| C14 | H47 | 1.096257 |
| C14 | H48 | 1.094333 |
| C14 | C16 | 1.522629 |
| C15 | C18 | 1.489038 |
| C15 | C17 | 1.339031 |
| C16 | C21 | 1.521514 |
| C16 | H49 | 1.094306 |
| C16 | H50 | 1.094122 |
| C17 | C22 | 1.483663 |
| C18 | C19 | 1.486912 |
| C19 | C23 | 1.389931 |
| C19 | C20 | 1.393701 |
| C20 | C24 | 1.388996 |
| C20 | C22 | 1.476578 |
| C21 | H53 | 1.091249 |
| C21 | H51 | 1.091685 |
| C21 | H52 | 1.090435 |
| C23 | H54 | 1.081365 |
| C23 | C25 | 1.384693 |
| C24 | C26 | 1.383975 |
| C24 | H55 | 1.081479 |
| C25 | C26 | 1.389130 |
| C25 | H56 | 1.081815 |
| C26 | H57 | 1.081805 |
| C27 | C28 | 1.495035 |
| C28 | H60 | 1.089117 |
| C28 | H58 | 1.085668 |
| C28 | H59 | 1.090949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87012857 | Eh |
| Nuclear Repulsion | 2811.94918925 | Eh |
| Electronic Energy | -4046.81931782 | Eh |
| One Electron Energy | -7269.37263245 | Eh |
| Two Electron Energy | 3222.55331463 | Eh |
| Potential Energy | -2464.22173124 | Eh |
| Kinetic Energy | 1229.35160267 | Eh |
| Virial Ratio | 2.00448897 | |
| Dispersion correction | -0.036955895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.19362 | 15.96796 | -0.22566 |
| y | 5.94446 | -6.17424 | -0.22979 |
| z | 32.57257 | -32.02266 | 0.54990 |
| μ [Debye] | 1.61982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87012857 | Eh |
| Final Single Point Energy | -1234.90708446 | |
| Nuclear Repulsion | 2811.94918925 | Eh |
| Dispersion correction | -0.036955895 | Eh |
Report data
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