GENERAL INFO
| Title: | Cyphenothrin_RR_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458631 |
| 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 | C11 | 1.347201 |
| O1 | C15 | 1.423161 |
| O2 | C11 | 1.204847 |
| O3 | C23 | 1.372674 |
| O3 | C20 | 1.361144 |
| N4 | C17 | 1.148395 |
| C5 | C6 | 1.495964 |
| C5 | C7 | 1.518657 |
| C5 | C8 | 1.509620 |
| C5 | C9 | 1.510704 |
| C6 | C10 | 1.474886 |
| C6 | H29 | 1.084860 |
| C6 | C7 | 1.526284 |
| C7 | H30 | 1.084149 |
| C7 | C11 | 1.468428 |
| C8 | H32 | 1.091954 |
| C8 | H31 | 1.091884 |
| C8 | H33 | 1.087280 |
| C9 | H34 | 1.091693 |
| C9 | H35 | 1.091878 |
| C9 | H36 | 1.089168 |
| C10 | C12 | 1.337328 |
| C10 | H37 | 1.086054 |
| C12 | C13 | 1.498187 |
| C12 | C14 | 1.499894 |
| C13 | H39 | 1.093775 |
| C13 | H38 | 1.088682 |
| C13 | H40 | 1.093114 |
| C14 | H42 | 1.093416 |
| C14 | H41 | 1.090170 |
| C14 | H43 | 1.093538 |
| C15 | C17 | 1.464941 |
| C15 | H44 | 1.094264 |
| C15 | C16 | 1.508257 |
| C16 | C19 | 1.386071 |
| C16 | C18 | 1.391755 |
| C18 | H45 | 1.083953 |
| C18 | C20 | 1.387101 |
| C19 | H46 | 1.082192 |
| C19 | C21 | 1.388836 |
| C20 | C22 | 1.391429 |
| C21 | H47 | 1.081934 |
| C21 | C22 | 1.383271 |
| C22 | H48 | 1.082825 |
| C23 | C24 | 1.385674 |
| C23 | C25 | 1.389014 |
| C24 | H49 | 1.082855 |
| C24 | C26 | 1.388683 |
| C25 | C27 | 1.386617 |
| C25 | H50 | 1.083179 |
| C26 | H51 | 1.082366 |
| C26 | C28 | 1.387466 |
| C27 | C28 | 1.389277 |
| C27 | H52 | 1.082322 |
| C28 | H53 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.02955346Eh |
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 | -1210.10792142 | Eh |
| Nuclear Repulsion | 2435.98718314 | Eh |
| Electronic Energy | -3646.09510456 | Eh |
| One Electron Energy | -6483.61400025 | Eh |
| Two Electron Energy | 2837.51889569 | Eh |
| Potential Energy | -2414.81217378 | Eh |
| Kinetic Energy | 1204.70425236 | Eh |
| Virial Ratio | 2.00448547 | |
| Dispersion correction | -0.024282354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.22608 | -25.45735 | 0.76873 |
| y | 28.98037 | -28.27016 | 0.71022 |
| z | -2.41250 | 1.36278 | -1.04972 |
| μ [Debye] | 3.76775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10792142 | Eh |
| Final Single Point Energy | -1210.13220377 | |
| CPCM Dielectric | -0.02955346 | Eh |
| Nuclear Repulsion | 2435.98718314 | Eh |
| Dispersion correction | -0.024282354 | Eh |
Report data
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