GENERAL INFO
| Title: | Acequinocyl_CONF308_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345342 |
| 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 | 1.360098 |
| O1 | C27 | 1.362845 |
| O2 | C18 | 1.210005 |
| O3 | C22 | 1.207363 |
| O4 | C27 | 1.192046 |
| C5 | H29 | 1.095236 |
| C5 | C7 | 1.522719 |
| C5 | H30 | 1.093653 |
| C5 | C6 | 1.522480 |
| C6 | H31 | 1.095778 |
| C6 | H32 | 1.094793 |
| C6 | C8 | 1.523659 |
| C7 | H33 | 1.094979 |
| C7 | H34 | 1.095812 |
| C7 | C9 | 1.523721 |
| C8 | H35 | 1.094357 |
| C8 | H36 | 1.095645 |
| C8 | C10 | 1.525430 |
| C9 | H38 | 1.094253 |
| C9 | C11 | 1.524465 |
| C9 | H37 | 1.094330 |
| C10 | H40 | 1.094447 |
| C10 | C12 | 1.523941 |
| C10 | H39 | 1.095578 |
| C11 | C13 | 1.536525 |
| C11 | H41 | 1.093932 |
| C11 | H42 | 1.090822 |
| C12 | C14 | 1.523072 |
| C12 | H43 | 1.094589 |
| C12 | H44 | 1.096249 |
| C13 | H45 | 1.089429 |
| C13 | H46 | 1.091735 |
| C13 | C15 | 1.497915 |
| C14 | H47 | 1.095573 |
| C14 | H48 | 1.095524 |
| C14 | C16 | 1.522866 |
| C15 | C17 | 1.340247 |
| C15 | C18 | 1.488334 |
| C16 | H49 | 1.094384 |
| C16 | C21 | 1.521725 |
| C16 | H50 | 1.094290 |
| C17 | C22 | 1.488346 |
| C18 | C19 | 1.485574 |
| C19 | C23 | 1.389435 |
| C19 | C20 | 1.393218 |
| C20 | C22 | 1.477297 |
| C20 | C24 | 1.389507 |
| C21 | H53 | 1.091317 |
| C21 | H52 | 1.090187 |
| C21 | H51 | 1.091223 |
| C23 | C25 | 1.384624 |
| C23 | H54 | 1.081296 |
| C24 | C26 | 1.384337 |
| C24 | H55 | 1.081432 |
| C25 | C26 | 1.389195 |
| C25 | H56 | 1.081803 |
| C26 | H57 | 1.081722 |
| C27 | C28 | 1.495642 |
| C28 | H59 | 1.086311 |
| C28 | H60 | 1.088885 |
| C28 | H58 | 1.091131 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87510250 | Eh |
| Nuclear Repulsion | 2595.30906778 | Eh |
| Electronic Energy | -3830.18417028 | Eh |
| One Electron Energy | -6836.18125505 | Eh |
| Two Electron Energy | 3005.99708477 | Eh |
| Potential Energy | -2464.21955614 | Eh |
| Kinetic Energy | 1229.34445364 | Eh |
| Virial Ratio | 2.00449886 | |
| Dispersion correction | -0.030496203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.55722 | 31.57494 | 0.01772 |
| y | -45.83208 | 45.78907 | -0.04301 |
| z | 44.89022 | -45.12756 | -0.23734 |
| μ [Debye] | 0.61474 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8751025 | Eh |
| Final Single Point Energy | -1234.9055987 | |
| Nuclear Repulsion | 2595.30906778 | Eh |
| Dispersion correction | -0.030496203 | Eh |
Report data
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