GENERAL INFO
| Title: | Cyphenothrin_RR_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458580 |
| 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 | 1.346616 |
| O1 | C15 | 1.421221 |
| O2 | C11 | 1.204564 |
| O3 | C20 | 1.362164 |
| O3 | C23 | 1.368637 |
| N4 | C17 | 1.148007 |
| C5 | C7 | 1.525401 |
| C5 | C8 | 1.508598 |
| C5 | C6 | 1.498456 |
| C5 | C9 | 1.507906 |
| C6 | C7 | 1.507083 |
| C6 | H29 | 1.086607 |
| C6 | C10 | 1.485311 |
| C7 | H30 | 1.085032 |
| C7 | C11 | 1.469437 |
| C8 | H31 | 1.092237 |
| C8 | H33 | 1.091976 |
| C8 | H32 | 1.087956 |
| C9 | H34 | 1.092218 |
| C9 | H35 | 1.089531 |
| C9 | H36 | 1.091671 |
| C10 | C12 | 1.335637 |
| C10 | H37 | 1.086465 |
| C12 | C13 | 1.497794 |
| C12 | C14 | 1.498365 |
| C13 | H38 | 1.093516 |
| C13 | H39 | 1.093256 |
| C13 | H40 | 1.089097 |
| C14 | H41 | 1.093475 |
| C14 | H42 | 1.090154 |
| C14 | H43 | 1.093240 |
| C15 | C16 | 1.511925 |
| C15 | H44 | 1.094882 |
| C15 | C17 | 1.464416 |
| C16 | C19 | 1.390130 |
| C16 | C18 | 1.386068 |
| C18 | C20 | 1.389566 |
| C18 | H45 | 1.083345 |
| C19 | C21 | 1.385569 |
| C19 | H46 | 1.082956 |
| C20 | C22 | 1.387545 |
| C21 | H47 | 1.081957 |
| C21 | C22 | 1.386639 |
| C22 | H48 | 1.082661 |
| C23 | C25 | 1.389997 |
| C23 | C24 | 1.387952 |
| C24 | H49 | 1.082977 |
| C24 | C26 | 1.387191 |
| C25 | H50 | 1.083094 |
| C25 | C27 | 1.387816 |
| C26 | H51 | 1.082420 |
| C26 | C28 | 1.387984 |
| C27 | C28 | 1.388471 |
| C27 | H52 | 1.082403 |
| C28 | H53 | 1.082057 |
Solvation input
| CPCM Dielectric | -0.02977366Eh |
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 | -1210.10618815 | Eh |
| Nuclear Repulsion | 2469.00197985 | Eh |
| Electronic Energy | -3679.10816800 | Eh |
| One Electron Energy | -6549.31318251 | Eh |
| Two Electron Energy | 2870.20501451 | Eh |
| Potential Energy | -2414.81845280 | Eh |
| Kinetic Energy | 1204.71226465 | Eh |
| Virial Ratio | 2.00447735 | |
| Dispersion correction | -0.026232337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.84765 | -30.94819 | 1.89946 |
| y | 20.40993 | -20.33222 | 0.07771 |
| z | 15.65401 | -14.42555 | 1.22846 |
| μ [Debye] | 5.75317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10618815 | Eh |
| Final Single Point Energy | -1210.13242048 | |
| CPCM Dielectric | -0.02977366 | Eh |
| Nuclear Repulsion | 2469.00197985 | Eh |
| Dispersion correction | -0.026232337 | Eh |
Report data
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