GENERAL INFO
| Title: | Cyphenothrin_RR_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458591 |
| 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 | 1.417005 |
| O1 | C11 | 1.347500 |
| O2 | C11 | 1.203686 |
| O3 | C23 | 1.368803 |
| O3 | C20 | 1.364819 |
| N4 | C17 | 1.148448 |
| C5 | C7 | 1.523967 |
| C5 | C6 | 1.501569 |
| C5 | C8 | 1.508826 |
| C5 | C9 | 1.508697 |
| C6 | C7 | 1.508585 |
| C6 | H29 | 1.085339 |
| C6 | C10 | 1.480554 |
| C7 | H30 | 1.085026 |
| C7 | C11 | 1.470026 |
| C8 | H33 | 1.092241 |
| C8 | H32 | 1.091981 |
| C8 | H31 | 1.088430 |
| C9 | H34 | 1.089153 |
| C9 | H36 | 1.092016 |
| C9 | H35 | 1.091730 |
| C10 | H37 | 1.086516 |
| C10 | C12 | 1.336386 |
| C12 | C13 | 1.497941 |
| C12 | C14 | 1.499106 |
| C13 | H39 | 1.094071 |
| C13 | H40 | 1.093305 |
| C13 | H38 | 1.088950 |
| C14 | H41 | 1.093484 |
| C14 | H42 | 1.090104 |
| C14 | H43 | 1.093414 |
| C15 | C17 | 1.464212 |
| C15 | C16 | 1.513191 |
| C15 | H44 | 1.095244 |
| C16 | C18 | 1.388736 |
| C16 | C19 | 1.386243 |
| C18 | H45 | 1.083562 |
| C18 | C20 | 1.385514 |
| C19 | H46 | 1.082718 |
| C19 | C21 | 1.387776 |
| C20 | C22 | 1.390483 |
| C21 | H47 | 1.081931 |
| C21 | C22 | 1.385319 |
| C22 | H48 | 1.082689 |
| C23 | C25 | 1.387948 |
| C23 | C24 | 1.390173 |
| C24 | H49 | 1.083209 |
| C24 | C26 | 1.387812 |
| C25 | C27 | 1.387197 |
| C25 | H50 | 1.082970 |
| C26 | H51 | 1.082470 |
| C26 | C28 | 1.388429 |
| C27 | H52 | 1.082426 |
| C27 | C28 | 1.388195 |
| C28 | H53 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.03119469Eh |
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 | -1210.10632937 | Eh |
| Nuclear Repulsion | 2490.95660368 | Eh |
| Electronic Energy | -3701.06293304 | Eh |
| One Electron Energy | -6593.10482093 | Eh |
| Two Electron Energy | 2892.04188789 | Eh |
| Potential Energy | -2414.81359267 | Eh |
| Kinetic Energy | 1204.70726330 | Eh |
| Virial Ratio | 2.00448164 | |
| Dispersion correction | -0.026971070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.44572 | -33.61192 | 1.83381 |
| y | 11.67804 | -12.23237 | -0.55434 |
| z | -3.85215 | 2.60636 | -1.24579 |
| μ [Debye] | 5.80851 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10632937 | Eh |
| Final Single Point Energy | -1210.13330044 | |
| CPCM Dielectric | -0.03119469 | Eh |
| Nuclear Repulsion | 2490.95660368 | Eh |
| Dispersion correction | -0.026971070 | Eh |
Report data
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