GENERAL INFO
| Title: | Cyphenothrin_RR_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458630 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.415752 |
| O1 | C11 | 1.347589 |
| O2 | C11 | 1.204180 |
| O3 | C23 | 1.371662 |
| O3 | C20 | 1.362529 |
| N4 | C17 | 1.148446 |
| C5 | C6 | 1.498569 |
| C5 | C8 | 1.509095 |
| C5 | C7 | 1.522406 |
| C5 | C9 | 1.509860 |
| C6 | H29 | 1.084686 |
| C6 | C7 | 1.516593 |
| C6 | C10 | 1.476471 |
| C7 | H30 | 1.084408 |
| C7 | C11 | 1.468476 |
| C8 | H32 | 1.087976 |
| C8 | H33 | 1.091823 |
| C8 | H31 | 1.092217 |
| C9 | H35 | 1.092026 |
| C9 | H36 | 1.089153 |
| C9 | H34 | 1.091741 |
| C10 | C12 | 1.337040 |
| C10 | H37 | 1.086155 |
| C12 | C14 | 1.499472 |
| C12 | C13 | 1.498810 |
| C13 | H38 | 1.092469 |
| C13 | H39 | 1.088277 |
| C13 | H40 | 1.093457 |
| C14 | H43 | 1.093282 |
| C14 | H41 | 1.093636 |
| C14 | H42 | 1.090145 |
| C15 | C17 | 1.465133 |
| C15 | C16 | 1.513653 |
| C15 | H44 | 1.095493 |
| C16 | C18 | 1.386268 |
| C16 | C19 | 1.389454 |
| C18 | H45 | 1.083754 |
| C18 | C20 | 1.389591 |
| C19 | H46 | 1.082212 |
| C19 | C21 | 1.386720 |
| C20 | C22 | 1.387852 |
| C21 | C22 | 1.386231 |
| C21 | H47 | 1.082070 |
| C22 | H48 | 1.082686 |
| C23 | C24 | 1.386401 |
| C23 | C25 | 1.389543 |
| C24 | H49 | 1.082882 |
| C24 | C26 | 1.388403 |
| C25 | C27 | 1.386706 |
| C25 | H50 | 1.083257 |
| C26 | C28 | 1.387508 |
| C26 | H51 | 1.082441 |
| C27 | C28 | 1.389142 |
| C27 | H52 | 1.082346 |
| C28 | H53 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03122550Eh |
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 | -1210.10721866 | Eh |
| Nuclear Repulsion | 2422.93401342 | Eh |
| Electronic Energy | -3633.04123208 | Eh |
| One Electron Energy | -6457.27315846 | Eh |
| Two Electron Energy | 2824.23192638 | Eh |
| Potential Energy | -2414.81567886 | Eh |
| Kinetic Energy | 1204.70846020 | Eh |
| Virial Ratio | 2.00448138 | |
| Dispersion correction | -0.024937401 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.03161 | -21.35176 | 0.67985 |
| y | 28.91347 | -28.35839 | 0.55507 |
| z | 16.57662 | -15.38746 | 1.18917 |
| μ [Debye] | 3.75672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10721866 | Eh |
| Final Single Point Energy | -1210.13215606 | |
| CPCM Dielectric | -0.0312255 | Eh |
| Nuclear Repulsion | 2422.93401342 | Eh |
| Dispersion correction | -0.024937401 | Eh |
Report data
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