GENERAL INFO
| Title: | Acequinocyl_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345403 |
| 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 | 1.362039 |
| O1 | C27 | 1.360649 |
| O2 | C18 | 1.209171 |
| O3 | C22 | 1.208577 |
| O4 | C27 | 1.192995 |
| C5 | C7 | 1.523624 |
| C5 | H29 | 1.093603 |
| C5 | H30 | 1.094495 |
| C5 | C6 | 1.528876 |
| C6 | C8 | 1.529882 |
| C6 | H32 | 1.094711 |
| C6 | H31 | 1.094657 |
| C7 | H33 | 1.095777 |
| C7 | H34 | 1.090190 |
| C7 | C9 | 1.524983 |
| C8 | H35 | 1.093127 |
| C8 | H36 | 1.095106 |
| C8 | C10 | 1.526163 |
| C9 | H38 | 1.094686 |
| C9 | H37 | 1.094393 |
| C9 | C11 | 1.529264 |
| C10 | H40 | 1.095820 |
| C10 | H39 | 1.092739 |
| C10 | C12 | 1.525362 |
| C11 | H42 | 1.091387 |
| C11 | H41 | 1.092779 |
| C11 | C13 | 1.539072 |
| C12 | C14 | 1.523736 |
| C12 | H43 | 1.094766 |
| C12 | H44 | 1.093652 |
| C13 | C15 | 1.495984 |
| C13 | H46 | 1.092878 |
| C13 | H45 | 1.089748 |
| C14 | H47 | 1.096278 |
| C14 | C16 | 1.523642 |
| C14 | H48 | 1.094900 |
| C15 | C18 | 1.488859 |
| C15 | C17 | 1.339317 |
| C16 | H50 | 1.095017 |
| C16 | H49 | 1.094081 |
| C16 | C21 | 1.521763 |
| C17 | C22 | 1.485296 |
| C18 | C19 | 1.484983 |
| C19 | C23 | 1.389086 |
| C19 | C20 | 1.393429 |
| C20 | C24 | 1.389111 |
| C20 | C22 | 1.476487 |
| C21 | H52 | 1.092407 |
| C21 | H51 | 1.091288 |
| C21 | H53 | 1.090355 |
| C23 | H54 | 1.081326 |
| C23 | C25 | 1.384889 |
| C24 | C26 | 1.384086 |
| C24 | H55 | 1.081626 |
| C25 | H56 | 1.081774 |
| C25 | C26 | 1.389163 |
| C26 | H57 | 1.081932 |
| C27 | C28 | 1.494859 |
| C28 | H58 | 1.085634 |
| C28 | H60 | 1.090873 |
| C28 | H59 | 1.089167 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86984337 | Eh |
| Nuclear Repulsion | 2854.85705566 | Eh |
| Electronic Energy | -4089.72689903 | Eh |
| One Electron Energy | -7355.73794983 | Eh |
| Two Electron Energy | 3266.01105080 | Eh |
| Potential Energy | -2464.21108140 | Eh |
| Kinetic Energy | 1229.34123803 | Eh |
| Virial Ratio | 2.00449721 | |
| Dispersion correction | -0.038101362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.74304 | 17.80283 | 0.05979 |
| y | -8.59397 | 8.49674 | -0.09722 |
| z | 25.23294 | -25.50722 | -0.27428 |
| μ [Debye] | 0.75512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86984337 | Eh |
| Final Single Point Energy | -1234.90794473 | |
| Nuclear Repulsion | 2854.85705566 | Eh |
| Dispersion correction | -0.038101362 | Eh |
Report data
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