GENERAL INFO
| Title: | Cyphenothrin_RR_CONF828_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413573 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.420302 |
| O1 | C11 | 1.341581 |
| O2 | C11 | 1.206020 |
| O3 | C20 | 1.363742 |
| O3 | C23 | 1.369701 |
| N4 | C17 | 1.148484 |
| C5 | C8 | 1.509704 |
| C5 | C6 | 1.498264 |
| C5 | C9 | 1.510264 |
| C5 | C7 | 1.520148 |
| C6 | C10 | 1.477629 |
| C6 | C7 | 1.520039 |
| C6 | H29 | 1.084278 |
| C7 | H30 | 1.084713 |
| C7 | C11 | 1.470192 |
| C8 | H31 | 1.091975 |
| C8 | H32 | 1.092142 |
| C8 | H33 | 1.087417 |
| C9 | H35 | 1.092069 |
| C9 | H36 | 1.089421 |
| C9 | H34 | 1.091834 |
| C10 | H37 | 1.086436 |
| C10 | C12 | 1.336770 |
| C12 | C13 | 1.497973 |
| C12 | C14 | 1.499427 |
| C13 | H39 | 1.088393 |
| C13 | H38 | 1.093425 |
| C13 | H40 | 1.093060 |
| C14 | H41 | 1.093490 |
| C14 | H42 | 1.093380 |
| C14 | H43 | 1.090079 |
| C15 | C17 | 1.465114 |
| C15 | C16 | 1.510451 |
| C15 | H44 | 1.094780 |
| C16 | C19 | 1.386116 |
| C16 | C18 | 1.389613 |
| C18 | H45 | 1.084291 |
| C18 | C20 | 1.385448 |
| C19 | H46 | 1.082518 |
| C19 | C21 | 1.388189 |
| C20 | C22 | 1.391242 |
| C21 | H47 | 1.081991 |
| C21 | C22 | 1.385037 |
| C22 | H48 | 1.082721 |
| C23 | C24 | 1.389518 |
| C23 | C25 | 1.387021 |
| C24 | C26 | 1.387315 |
| C24 | H49 | 1.083133 |
| C25 | H50 | 1.082917 |
| C25 | C27 | 1.387920 |
| C26 | H51 | 1.082436 |
| C26 | C28 | 1.388715 |
| C27 | H52 | 1.082426 |
| C27 | C28 | 1.387830 |
| C28 | H53 | 1.082065 |
Solvation input
| CPCM Dielectric | -0.03167298Eh |
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 | -1210.10527071 | Eh |
| Nuclear Repulsion | 2457.69640476 | Eh |
| Electronic Energy | -3667.80167547 | Eh |
| One Electron Energy | -6526.79870274 | Eh |
| Two Electron Energy | 2858.99702727 | Eh |
| Potential Energy | -2414.81598101 | Eh |
| Kinetic Energy | 1204.71071031 | Eh |
| Virial Ratio | 2.00447789 | |
| Dispersion correction | -0.025161658 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.88515 | -24.99276 | 0.89239 |
| y | 17.11155 | -17.43208 | -0.32052 |
| z | 1.64322 | -2.41541 | -0.77219 |
| μ [Debye] | 3.10825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10527071 | Eh |
| Final Single Point Energy | -1210.13043237 | |
| CPCM Dielectric | -0.03167298 | Eh |
| Nuclear Repulsion | 2457.69640476 | Eh |
| Dispersion correction | -0.025161658 | Eh |
Report data
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