GENERAL INFO
| Title: | Cyphenothrin_RS_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458972 |
| 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 | 1.424421 |
| O1 | C10 | 1.426592 |
| O2 | C13 | 1.340927 |
| O2 | C16 | 1.419529 |
| O3 | C13 | 1.207005 |
| O4 | C24 | 1.372662 |
| O4 | C21 | 1.359793 |
| N5 | C18 | 1.148867 |
| C6 | C7 | 1.489597 |
| C6 | C9 | 1.496970 |
| C6 | H30 | 1.085642 |
| C6 | C8 | 1.524109 |
| C7 | C11 | 1.510201 |
| C7 | C12 | 1.511689 |
| C7 | C8 | 1.522551 |
| C8 | C13 | 1.469162 |
| C8 | H31 | 1.083691 |
| C9 | H32 | 1.089082 |
| C9 | C10 | 1.466818 |
| C10 | C15 | 1.504883 |
| C10 | C14 | 1.504801 |
| C11 | H35 | 1.086185 |
| C11 | H33 | 1.091757 |
| C11 | H34 | 1.091442 |
| C12 | H38 | 1.091811 |
| C12 | H37 | 1.090674 |
| C12 | H36 | 1.091801 |
| C14 | H40 | 1.092486 |
| C14 | H39 | 1.090862 |
| C14 | H41 | 1.090587 |
| C15 | H42 | 1.092090 |
| C15 | H43 | 1.089181 |
| C15 | H44 | 1.091420 |
| C16 | H45 | 1.093792 |
| C16 | C18 | 1.468894 |
| C16 | C17 | 1.507346 |
| C17 | C20 | 1.387777 |
| C17 | C19 | 1.387718 |
| C19 | C21 | 1.387411 |
| C19 | H46 | 1.083044 |
| C20 | C22 | 1.387375 |
| C20 | H47 | 1.082491 |
| C21 | C23 | 1.391529 |
| C22 | H48 | 1.081942 |
| C22 | C23 | 1.386104 |
| C23 | H49 | 1.082254 |
| C24 | C26 | 1.388634 |
| C24 | C25 | 1.385683 |
| C25 | C27 | 1.388497 |
| C25 | H50 | 1.082876 |
| C26 | C28 | 1.386942 |
| C26 | H51 | 1.083285 |
| C27 | C29 | 1.387693 |
| C27 | H52 | 1.082383 |
| C28 | C29 | 1.389305 |
| C28 | H53 | 1.082325 |
| C29 | H54 | 1.082087 |
Solvation input
| CPCM Dielectric | -0.03702630Eh |
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 | -1285.32630021 | Eh |
| Nuclear Repulsion | 2740.79948199 | Eh |
| Electronic Energy | -4026.12578221 | Eh |
| One Electron Energy | -7195.14233506 | Eh |
| Two Electron Energy | 3169.01655286 | Eh |
| Potential Energy | -2565.00111853 | Eh |
| Kinetic Energy | 1279.67481832 | Eh |
| Virial Ratio | 2.00441634 | |
| Dispersion correction | -0.030741730 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.37900 | 10.81055 | 1.43154 |
| y | 11.98147 | -11.27829 | 0.70318 |
| z | 2.75077 | -0.19041 | 2.56036 |
| μ [Debye] | 7.66730 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32630021 | Eh |
| Final Single Point Energy | -1285.35704194 | |
| CPCM Dielectric | -0.0370263 | Eh |
| Nuclear Repulsion | 2740.79948199 | Eh |
| Dispersion correction | -0.030741730 | Eh |
Report data
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