GENERAL INFO
| Title: | Cyphenothrin_RS_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458994 |
| 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 | C9 | 1.424403 |
| O1 | C10 | 1.427967 |
| O2 | C16 | 1.423610 |
| O2 | C13 | 1.346412 |
| O3 | C13 | 1.205151 |
| O4 | C21 | 1.362622 |
| O4 | C24 | 1.370527 |
| N5 | C18 | 1.148497 |
| C6 | C9 | 1.496405 |
| C6 | H30 | 1.085517 |
| C6 | C8 | 1.524197 |
| C6 | C7 | 1.487720 |
| C7 | C8 | 1.522977 |
| C7 | C12 | 1.510807 |
| C7 | C11 | 1.508360 |
| C8 | C13 | 1.467224 |
| C8 | H31 | 1.083401 |
| C9 | C10 | 1.464582 |
| C9 | H32 | 1.088829 |
| C10 | C14 | 1.504543 |
| C10 | C15 | 1.504421 |
| C11 | H33 | 1.086282 |
| C11 | H35 | 1.091484 |
| C11 | H34 | 1.091832 |
| C12 | H38 | 1.091885 |
| C12 | H36 | 1.091627 |
| C12 | H37 | 1.090715 |
| C14 | H41 | 1.092252 |
| C14 | H39 | 1.091302 |
| C14 | H40 | 1.090638 |
| C15 | H43 | 1.089400 |
| C15 | H44 | 1.091189 |
| C15 | H42 | 1.092270 |
| C16 | C17 | 1.509877 |
| C16 | C18 | 1.464339 |
| C16 | H45 | 1.094569 |
| C17 | C19 | 1.390361 |
| C17 | C20 | 1.386587 |
| C19 | H46 | 1.084191 |
| C19 | C21 | 1.387258 |
| C20 | H47 | 1.082311 |
| C20 | C22 | 1.387983 |
| C21 | C23 | 1.389922 |
| C22 | C23 | 1.384458 |
| C22 | H48 | 1.081942 |
| C23 | H49 | 1.082692 |
| C24 | C26 | 1.386867 |
| C24 | C25 | 1.389744 |
| C25 | C27 | 1.386935 |
| C25 | H50 | 1.083079 |
| C26 | C28 | 1.387812 |
| C26 | H51 | 1.082696 |
| C27 | C29 | 1.388736 |
| C27 | H52 | 1.082297 |
| C28 | H53 | 1.082359 |
| C28 | C29 | 1.387541 |
| C29 | H54 | 1.081966 |
Solvation input
| CPCM Dielectric | -0.03384543Eh |
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 | -1285.32887245 | Eh |
| Nuclear Repulsion | 2762.70610482 | Eh |
| Electronic Energy | -4048.03497728 | Eh |
| One Electron Energy | -7239.45401385 | Eh |
| Two Electron Energy | 3191.41903657 | Eh |
| Potential Energy | -2565.01244172 | Eh |
| Kinetic Energy | 1279.68356927 | Eh |
| Virial Ratio | 2.00441148 | |
| Dispersion correction | -0.030804592 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.31805 | 17.98076 | -0.33729 |
| y | 9.83103 | -9.68551 | 0.14552 |
| z | -6.00549 | 6.03656 | 0.03107 |
| μ [Debye] | 0.93706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32887245 | Eh |
| Final Single Point Energy | -1285.35967705 | |
| CPCM Dielectric | -0.03384543 | Eh |
| Nuclear Repulsion | 2762.70610482 | Eh |
| Dispersion correction | -0.030804592 | Eh |
Report data
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