GENERAL INFO
| Title: | Cyphenothrin_RS_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458997 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.429316 |
| O1 | C9 | 1.423934 |
| O2 | C16 | 1.423012 |
| O2 | C13 | 1.346095 |
| O3 | C13 | 1.205211 |
| O4 | C24 | 1.369755 |
| O4 | C21 | 1.362717 |
| N5 | C18 | 1.148342 |
| C6 | H30 | 1.085458 |
| C6 | C9 | 1.496677 |
| C6 | C8 | 1.523898 |
| C6 | C7 | 1.487658 |
| C7 | C8 | 1.522698 |
| C7 | C12 | 1.510824 |
| C7 | C11 | 1.508063 |
| C8 | C13 | 1.467851 |
| C8 | H31 | 1.083432 |
| C9 | C10 | 1.464006 |
| C9 | H32 | 1.088708 |
| C10 | C14 | 1.504661 |
| C10 | C15 | 1.504284 |
| C11 | H34 | 1.091742 |
| C11 | H35 | 1.091447 |
| C11 | H33 | 1.086521 |
| C12 | H38 | 1.091821 |
| C12 | H36 | 1.091573 |
| C12 | H37 | 1.090712 |
| C14 | H40 | 1.092033 |
| C14 | H41 | 1.091125 |
| C14 | H39 | 1.090490 |
| C15 | H43 | 1.089323 |
| C15 | H44 | 1.091168 |
| C15 | H42 | 1.092134 |
| C16 | C18 | 1.464422 |
| C16 | C17 | 1.510662 |
| C16 | H45 | 1.094536 |
| C17 | C19 | 1.390526 |
| C17 | C20 | 1.387201 |
| C19 | H46 | 1.084231 |
| C19 | C21 | 1.387690 |
| C20 | H47 | 1.082050 |
| C20 | C22 | 1.387733 |
| C21 | C23 | 1.389692 |
| C22 | C23 | 1.384794 |
| C22 | H48 | 1.081869 |
| C23 | H49 | 1.082769 |
| C24 | C26 | 1.387304 |
| C24 | C25 | 1.389816 |
| C25 | H50 | 1.082961 |
| C25 | C27 | 1.387178 |
| C26 | H51 | 1.082850 |
| C26 | C28 | 1.387778 |
| C27 | C29 | 1.388638 |
| C27 | H52 | 1.082330 |
| C28 | C29 | 1.387717 |
| C28 | H53 | 1.082375 |
| C29 | H54 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.03385925Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1285.32862876 | Eh |
| Nuclear Repulsion | 2760.46406505 | Eh |
| Electronic Energy | -4045.79269382 | Eh |
| One Electron Energy | -7234.95880251 | Eh |
| Two Electron Energy | 3189.16610869 | Eh |
| Potential Energy | -2565.00942258 | Eh |
| Kinetic Energy | 1279.68079381 | Eh |
| Virial Ratio | 2.00441347 | |
| Dispersion correction | -0.030785093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.30467 | 17.98612 | -0.31856 |
| y | 8.89986 | -8.74680 | 0.15306 |
| z | -7.11274 | 7.16457 | 0.05184 |
| μ [Debye] | 0.90793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32862876 | Eh |
| Final Single Point Energy | -1285.35941386 | |
| CPCM Dielectric | -0.03385925 | Eh |
| Nuclear Repulsion | 2760.46406505 | Eh |
| Dispersion correction | -0.030785093 | Eh |
Report data
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