GENERAL INFO
| Title: | Cyphenothrin_RR_CONF223_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458620 |
| 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 | 1.351030 |
| O1 | C15 | 1.416348 |
| O2 | C11 | 1.204755 |
| O3 | C23 | 1.369005 |
| O3 | C20 | 1.361572 |
| N4 | C17 | 1.148516 |
| C5 | C7 | 1.522506 |
| C5 | C6 | 1.486488 |
| C5 | C9 | 1.510179 |
| C5 | C8 | 1.509297 |
| C6 | C7 | 1.528355 |
| C6 | H29 | 1.086848 |
| C6 | C10 | 1.483364 |
| C7 | H30 | 1.083760 |
| C7 | C11 | 1.464463 |
| C8 | H31 | 1.091777 |
| C8 | H32 | 1.087427 |
| C8 | H33 | 1.091832 |
| C9 | H35 | 1.091964 |
| C9 | H36 | 1.089861 |
| C9 | H34 | 1.091610 |
| C10 | C12 | 1.336173 |
| C10 | H37 | 1.086091 |
| C12 | C13 | 1.497098 |
| C12 | C14 | 1.497724 |
| C13 | H38 | 1.089002 |
| C13 | H40 | 1.093488 |
| C13 | H39 | 1.092622 |
| C14 | H41 | 1.093266 |
| C14 | H43 | 1.093400 |
| C14 | H42 | 1.090068 |
| C15 | C16 | 1.515597 |
| C15 | C17 | 1.468358 |
| C15 | H44 | 1.093876 |
| C16 | C19 | 1.387320 |
| C16 | C18 | 1.389083 |
| C18 | H45 | 1.083570 |
| C18 | C20 | 1.386867 |
| C19 | C21 | 1.387771 |
| C19 | H46 | 1.082247 |
| C20 | C22 | 1.390134 |
| C21 | C22 | 1.385480 |
| C21 | H47 | 1.082025 |
| C22 | H48 | 1.082286 |
| C23 | C24 | 1.389308 |
| C23 | C25 | 1.386896 |
| C24 | C26 | 1.387242 |
| C24 | H49 | 1.083098 |
| C25 | C27 | 1.387712 |
| C25 | H50 | 1.083107 |
| C26 | H51 | 1.082348 |
| C26 | C28 | 1.388801 |
| C27 | H52 | 1.082390 |
| C27 | C28 | 1.387865 |
| C28 | H53 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03123808Eh |
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 | -1210.10433922 | Eh |
| Nuclear Repulsion | 2522.49335688 | Eh |
| Electronic Energy | -3732.59769610 | Eh |
| One Electron Energy | -6656.72584459 | Eh |
| Two Electron Energy | 2924.12814848 | Eh |
| Potential Energy | -2414.82059795 | Eh |
| Kinetic Energy | 1204.71625873 | Eh |
| Virial Ratio | 2.00447249 | |
| Dispersion correction | -0.027667233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.85816 | -23.94622 | 1.91194 |
| y | 9.61539 | -11.20009 | -1.58470 |
| z | 3.78290 | -4.86479 | -1.08189 |
| μ [Debye] | 6.88507 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10433922 | Eh |
| Final Single Point Energy | -1210.13200645 | |
| CPCM Dielectric | -0.03123808 | Eh |
| Nuclear Repulsion | 2522.49335688 | Eh |
| Dispersion correction | -0.027667233 | Eh |
Report data
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