GENERAL INFO
| Title: | Cyphenothrin_RR_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458745 |
| 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 | 1.414902 |
| O1 | C11 | 1.351287 |
| O2 | C11 | 1.203538 |
| O3 | C20 | 1.363269 |
| O3 | C23 | 1.369771 |
| N4 | C17 | 1.148260 |
| C5 | C7 | 1.525909 |
| C5 | C8 | 1.508528 |
| C5 | C9 | 1.508821 |
| C5 | C6 | 1.490573 |
| C6 | C7 | 1.512255 |
| C6 | C10 | 1.486849 |
| C6 | H29 | 1.087963 |
| C7 | H30 | 1.084333 |
| C7 | C11 | 1.467813 |
| C8 | H33 | 1.092155 |
| C8 | H31 | 1.088403 |
| C8 | H32 | 1.091800 |
| C9 | H35 | 1.090199 |
| C9 | H34 | 1.092112 |
| C9 | H36 | 1.091703 |
| C10 | C12 | 1.335425 |
| C10 | H37 | 1.086690 |
| C12 | C14 | 1.497868 |
| C12 | C13 | 1.497482 |
| C13 | H39 | 1.088506 |
| C13 | H38 | 1.093216 |
| C13 | H40 | 1.093554 |
| C14 | H41 | 1.093284 |
| C14 | H43 | 1.090101 |
| C14 | H42 | 1.093390 |
| C15 | C17 | 1.465672 |
| C15 | C16 | 1.517031 |
| C15 | H44 | 1.095836 |
| C16 | C18 | 1.388808 |
| C16 | C19 | 1.389801 |
| C18 | H45 | 1.082426 |
| C18 | C20 | 1.389476 |
| C19 | H46 | 1.082853 |
| C19 | C21 | 1.386453 |
| C20 | C22 | 1.387269 |
| C21 | C22 | 1.384819 |
| C21 | H47 | 1.081906 |
| C22 | H48 | 1.082573 |
| C23 | C25 | 1.387410 |
| C23 | C24 | 1.389736 |
| C24 | H49 | 1.083004 |
| C24 | C26 | 1.387526 |
| C25 | H50 | 1.082891 |
| C25 | C27 | 1.387951 |
| C26 | H51 | 1.082446 |
| C26 | C28 | 1.388681 |
| C27 | H52 | 1.082410 |
| C27 | C28 | 1.387832 |
| C28 | H53 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.02790229Eh |
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 | -1210.10484298 | Eh |
| Nuclear Repulsion | 2540.64426602 | Eh |
| Electronic Energy | -3750.74910900 | Eh |
| One Electron Energy | -6692.24538949 | Eh |
| Two Electron Energy | 2941.49628049 | Eh |
| Potential Energy | -2414.79893859 | Eh |
| Kinetic Energy | 1204.69409561 | Eh |
| Virial Ratio | 2.00449139 | |
| Dispersion correction | -0.028693931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.74806 | -28.25439 | 1.49367 |
| y | 13.84682 | -14.66649 | -0.81967 |
| z | 2.94700 | -3.42400 | -0.47700 |
| μ [Debye] | 4.49722 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10484298 | Eh |
| Final Single Point Energy | -1210.13353691 | |
| CPCM Dielectric | -0.02790229 | Eh |
| Nuclear Repulsion | 2540.64426602 | Eh |
| Dispersion correction | -0.028693931 | Eh |
Report data
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