GENERAL INFO
| Title: | Cyphenothrin_RR_CONF319_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458659 |
| 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 | 1.348067 |
| O1 | C15 | 1.414569 |
| O2 | C11 | 1.205687 |
| O3 | C20 | 1.360479 |
| O3 | C23 | 1.374289 |
| N4 | C17 | 1.148913 |
| C5 | C9 | 1.510802 |
| C5 | C6 | 1.488020 |
| C5 | C8 | 1.509395 |
| C5 | C7 | 1.517834 |
| C6 | C10 | 1.485571 |
| C6 | H29 | 1.088207 |
| C6 | C7 | 1.527415 |
| C7 | C11 | 1.465646 |
| C7 | H30 | 1.083819 |
| C8 | H33 | 1.091677 |
| C8 | H31 | 1.086891 |
| C8 | H32 | 1.091668 |
| C9 | H35 | 1.091613 |
| C9 | H36 | 1.090086 |
| C9 | H34 | 1.091630 |
| C10 | H37 | 1.086679 |
| C10 | C12 | 1.335711 |
| C12 | C14 | 1.497725 |
| C12 | C13 | 1.499909 |
| C13 | H38 | 1.088684 |
| C13 | H40 | 1.091659 |
| C13 | H39 | 1.093919 |
| C14 | H43 | 1.093642 |
| C14 | H41 | 1.089906 |
| C14 | H42 | 1.093229 |
| C15 | C16 | 1.510211 |
| C15 | H44 | 1.094588 |
| C15 | C17 | 1.471452 |
| C16 | C18 | 1.391121 |
| C16 | C19 | 1.385240 |
| C18 | C20 | 1.386796 |
| C18 | H45 | 1.082716 |
| C19 | C21 | 1.389421 |
| C19 | H46 | 1.082642 |
| C20 | C22 | 1.392495 |
| C21 | C22 | 1.382866 |
| C21 | H47 | 1.082005 |
| C22 | H48 | 1.082805 |
| C23 | C25 | 1.385189 |
| C23 | C24 | 1.388871 |
| C24 | H49 | 1.083032 |
| C24 | C26 | 1.386594 |
| C25 | C27 | 1.389257 |
| C25 | H50 | 1.083032 |
| C26 | C28 | 1.389500 |
| C26 | H51 | 1.082288 |
| C27 | C28 | 1.387394 |
| C27 | H52 | 1.082199 |
| C28 | H53 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.03099127Eh |
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 | -1210.10437847 | Eh |
| Nuclear Repulsion | 2561.92348576 | Eh |
| Electronic Energy | -3772.02786423 | Eh |
| One Electron Energy | -6735.25364551 | Eh |
| Two Electron Energy | 2963.22578128 | Eh |
| Potential Energy | -2414.81510537 | Eh |
| Kinetic Energy | 1204.71072690 | Eh |
| Virial Ratio | 2.00447713 | |
| Dispersion correction | -0.028961469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.41814 | -25.53163 | 0.88651 |
| y | 13.42010 | -13.92810 | -0.50800 |
| z | -4.26138 | 2.27068 | -1.99070 |
| μ [Debye] | 5.68753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10437847 | Eh |
| Final Single Point Energy | -1210.13333994 | |
| CPCM Dielectric | -0.03099127 | Eh |
| Nuclear Repulsion | 2561.92348576 | Eh |
| Dispersion correction | -0.028961469 | Eh |
Report data
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