GENERAL INFO
| Title: | Acequinocyl_CONF89_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345299 |
| 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 | 1.362998 |
| O1 | C17 | 1.359724 |
| O2 | C18 | 1.209737 |
| O3 | C22 | 1.208206 |
| O4 | C27 | 1.191852 |
| C5 | C7 | 1.529993 |
| C5 | C6 | 1.525764 |
| C5 | H29 | 1.093730 |
| C5 | H30 | 1.094737 |
| C6 | H31 | 1.094151 |
| C6 | H32 | 1.095094 |
| C6 | C8 | 1.525677 |
| C7 | C9 | 1.528089 |
| C7 | H34 | 1.094235 |
| C7 | H33 | 1.094752 |
| C8 | H36 | 1.094950 |
| C8 | H35 | 1.095212 |
| C8 | C10 | 1.525227 |
| C9 | H38 | 1.093041 |
| C9 | H37 | 1.090044 |
| C9 | C11 | 1.531112 |
| C10 | H39 | 1.094370 |
| C10 | H40 | 1.093276 |
| C10 | C12 | 1.521938 |
| C11 | H42 | 1.092871 |
| C11 | H41 | 1.092161 |
| C11 | C13 | 1.539852 |
| C12 | H44 | 1.095900 |
| C12 | H43 | 1.096108 |
| C12 | C14 | 1.522968 |
| C13 | H46 | 1.090419 |
| C13 | C15 | 1.499694 |
| C13 | H45 | 1.090508 |
| C14 | H48 | 1.095023 |
| C14 | C16 | 1.522920 |
| C14 | H47 | 1.095005 |
| C15 | C18 | 1.487439 |
| C15 | C17 | 1.340165 |
| C16 | H50 | 1.094419 |
| C16 | C21 | 1.521864 |
| C16 | H49 | 1.095202 |
| C17 | C22 | 1.485060 |
| C18 | C19 | 1.486457 |
| C19 | C23 | 1.389038 |
| C19 | C20 | 1.393527 |
| C20 | C24 | 1.388854 |
| C20 | C22 | 1.476190 |
| C21 | H52 | 1.091393 |
| C21 | H51 | 1.090471 |
| C21 | H53 | 1.091137 |
| C23 | C25 | 1.385185 |
| C23 | H54 | 1.081321 |
| C24 | C26 | 1.384392 |
| C24 | H55 | 1.081503 |
| C25 | H56 | 1.081793 |
| C25 | C26 | 1.389120 |
| C26 | H57 | 1.081741 |
| C27 | C28 | 1.494614 |
| C28 | H60 | 1.091154 |
| C28 | H58 | 1.085717 |
| C28 | H59 | 1.088952 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86956519 | Eh |
| Nuclear Repulsion | 2850.99515858 | Eh |
| Electronic Energy | -4085.86472377 | Eh |
| One Electron Energy | -7347.93366468 | Eh |
| Two Electron Energy | 3262.06894091 | Eh |
| Potential Energy | -2464.21238657 | Eh |
| Kinetic Energy | 1229.34282138 | Eh |
| Virial Ratio | 2.00449569 | |
| Dispersion correction | -0.037954979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.52677 | 14.57071 | 0.04394 |
| y | -9.81652 | 9.74729 | -0.06923 |
| z | 25.41492 | -25.65211 | -0.23718 |
| μ [Debye] | 0.63787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86956519 | Eh |
| Final Single Point Energy | -1234.90752016 | |
| Nuclear Repulsion | 2850.99515858 | Eh |
| Dispersion correction | -0.037954979 | Eh |
Report data
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