GENERAL INFO
| Title: | Acequinocyl_CONF248_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345363 |
| 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 | 1.363684 |
| O1 | C17 | 1.359073 |
| O2 | C18 | 1.209982 |
| O3 | C22 | 1.207436 |
| O4 | C27 | 1.191758 |
| C5 | C7 | 1.529359 |
| C5 | H29 | 1.093691 |
| C5 | H30 | 1.094369 |
| C5 | C6 | 1.528175 |
| C6 | H32 | 1.094308 |
| C6 | H31 | 1.094012 |
| C6 | C8 | 1.526655 |
| C7 | H34 | 1.094402 |
| C7 | H33 | 1.093875 |
| C7 | C9 | 1.529363 |
| C8 | H35 | 1.092902 |
| C8 | H36 | 1.096137 |
| C8 | C10 | 1.526106 |
| C9 | H38 | 1.091944 |
| C9 | H37 | 1.093671 |
| C9 | C11 | 1.524616 |
| C10 | H39 | 1.094310 |
| C10 | C12 | 1.526903 |
| C10 | H40 | 1.095886 |
| C11 | H42 | 1.091132 |
| C11 | H41 | 1.093156 |
| C11 | C13 | 1.534767 |
| C12 | C14 | 1.525291 |
| C12 | H43 | 1.092445 |
| C12 | H44 | 1.096312 |
| C13 | C15 | 1.498814 |
| C13 | H46 | 1.091746 |
| C13 | H45 | 1.090325 |
| C14 | C16 | 1.526955 |
| C14 | H48 | 1.093169 |
| C14 | H47 | 1.095794 |
| C15 | C18 | 1.487796 |
| C15 | C17 | 1.340245 |
| C16 | H50 | 1.093203 |
| C16 | C21 | 1.523069 |
| C16 | H49 | 1.094487 |
| C17 | C22 | 1.488721 |
| C18 | C19 | 1.485518 |
| C19 | C23 | 1.389349 |
| C19 | C20 | 1.392576 |
| C20 | C22 | 1.476561 |
| C20 | C24 | 1.389426 |
| C21 | H52 | 1.090613 |
| C21 | H51 | 1.090577 |
| C21 | H53 | 1.091948 |
| C23 | H54 | 1.081440 |
| C23 | C25 | 1.384749 |
| C24 | H55 | 1.081482 |
| C24 | C26 | 1.383801 |
| C25 | H56 | 1.081904 |
| C25 | C26 | 1.389239 |
| C26 | H57 | 1.081597 |
| C27 | C28 | 1.494977 |
| C28 | H59 | 1.086151 |
| C28 | H60 | 1.089123 |
| C28 | H58 | 1.091293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86977138 | Eh |
| Nuclear Repulsion | 2820.73842559 | Eh |
| Electronic Energy | -4055.60819697 | Eh |
| One Electron Energy | -7287.37368577 | Eh |
| Two Electron Energy | 3231.76548880 | Eh |
| Potential Energy | -2464.21347071 | Eh |
| Kinetic Energy | 1229.34369933 | Eh |
| Virial Ratio | 2.00449514 | |
| Dispersion correction | -0.036994368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.14506 | 15.23067 | 0.08561 |
| y | -2.91338 | 2.93894 | 0.02556 |
| z | 30.15215 | -30.58738 | -0.43523 |
| μ [Debye] | 1.12933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86977138 | Eh |
| Final Single Point Energy | -1234.90676575 | |
| Nuclear Repulsion | 2820.73842559 | Eh |
| Dispersion correction | -0.036994368 | Eh |
Report data
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