GENERAL INFO
| Title: | Cyphenothrin_RR_CONF337_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458669 |
| 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 | 1.421652 |
| O1 | C11 | 1.346828 |
| O2 | C11 | 1.204879 |
| O3 | C23 | 1.368445 |
| O3 | C20 | 1.364471 |
| N4 | C17 | 1.148222 |
| C5 | C6 | 1.496179 |
| C5 | C7 | 1.521145 |
| C5 | C8 | 1.509171 |
| C5 | C9 | 1.510160 |
| C6 | C10 | 1.475240 |
| C6 | C7 | 1.521716 |
| C6 | H29 | 1.084528 |
| C7 | C11 | 1.468527 |
| C7 | H30 | 1.084313 |
| C8 | H31 | 1.087608 |
| C8 | H33 | 1.092014 |
| C8 | H32 | 1.091946 |
| C9 | H34 | 1.089226 |
| C9 | H36 | 1.091972 |
| C9 | H35 | 1.091672 |
| C10 | H37 | 1.086192 |
| C10 | C12 | 1.337281 |
| C12 | C14 | 1.499571 |
| C12 | C13 | 1.498380 |
| C13 | H40 | 1.093561 |
| C13 | H38 | 1.093003 |
| C13 | H39 | 1.088266 |
| C14 | H42 | 1.093350 |
| C14 | H43 | 1.093618 |
| C14 | H41 | 1.090088 |
| C15 | H44 | 1.094836 |
| C15 | C17 | 1.464586 |
| C15 | C16 | 1.510690 |
| C16 | C18 | 1.385948 |
| C16 | C19 | 1.391330 |
| C18 | H45 | 1.083484 |
| C18 | C20 | 1.390197 |
| C19 | H46 | 1.083153 |
| C19 | C21 | 1.384844 |
| C20 | C22 | 1.386075 |
| C21 | H47 | 1.081901 |
| C21 | C22 | 1.387723 |
| C22 | H48 | 1.082752 |
| C23 | C24 | 1.388304 |
| C23 | C25 | 1.389807 |
| C24 | H49 | 1.082923 |
| C24 | C26 | 1.387154 |
| C25 | C27 | 1.387759 |
| C25 | H50 | 1.082821 |
| C26 | H51 | 1.082453 |
| C26 | C28 | 1.388181 |
| C27 | C28 | 1.388099 |
| C27 | H52 | 1.082392 |
| C28 | H53 | 1.081969 |
Solvation input
| CPCM Dielectric | -0.03035243Eh |
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 | -1210.10782858 | Eh |
| Nuclear Repulsion | 2420.04732432 | Eh |
| Electronic Energy | -3630.15515289 | Eh |
| One Electron Energy | -6451.53979108 | Eh |
| Two Electron Energy | 2821.38463818 | Eh |
| Potential Energy | -2414.81414419 | Eh |
| Kinetic Energy | 1204.70631561 | Eh |
| Virial Ratio | 2.00448368 | |
| Dispersion correction | -0.024302704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.58338 | -23.69313 | 0.89026 |
| y | 26.84461 | -26.52634 | 0.31827 |
| z | 13.50731 | -12.36619 | 1.14112 |
| μ [Debye] | 3.76666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10782858 | Eh |
| Final Single Point Energy | -1210.13213128 | |
| CPCM Dielectric | -0.03035243 | Eh |
| Nuclear Repulsion | 2420.04732432 | Eh |
| Dispersion correction | -0.024302704 | Eh |
Report data
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