GENERAL INFO
| Title: | Cyphenothrin_RR_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458628 |
| 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 | 1.417286 |
| O1 | C11 | 1.343080 |
| O2 | C11 | 1.206508 |
| O3 | C20 | 1.363910 |
| O3 | C23 | 1.369007 |
| N4 | C17 | 1.148431 |
| C5 | C6 | 1.488155 |
| C5 | C9 | 1.511420 |
| C5 | C8 | 1.510685 |
| C5 | C7 | 1.520474 |
| C6 | H29 | 1.086733 |
| C6 | C10 | 1.482881 |
| C6 | C7 | 1.531889 |
| C7 | C11 | 1.468138 |
| C7 | H30 | 1.083872 |
| C8 | H33 | 1.091591 |
| C8 | H31 | 1.086984 |
| C8 | H32 | 1.092026 |
| C9 | H34 | 1.089996 |
| C9 | H35 | 1.091630 |
| C9 | H36 | 1.091893 |
| C10 | C12 | 1.335860 |
| C10 | H37 | 1.086055 |
| C12 | C14 | 1.497296 |
| C12 | C13 | 1.499296 |
| C13 | H38 | 1.093920 |
| C13 | H39 | 1.089796 |
| C13 | H40 | 1.091549 |
| C14 | H41 | 1.093491 |
| C14 | H42 | 1.093301 |
| C14 | H43 | 1.090053 |
| C15 | H44 | 1.094929 |
| C15 | C16 | 1.511512 |
| C15 | C17 | 1.464685 |
| C16 | C19 | 1.386249 |
| C16 | C18 | 1.389778 |
| C18 | C20 | 1.385870 |
| C18 | H45 | 1.083874 |
| C19 | H46 | 1.082623 |
| C19 | C21 | 1.387903 |
| C20 | C22 | 1.391036 |
| C21 | C22 | 1.384994 |
| C21 | H47 | 1.081949 |
| C22 | H48 | 1.082630 |
| C23 | C25 | 1.389716 |
| C23 | C24 | 1.387722 |
| C24 | H49 | 1.082919 |
| C24 | C26 | 1.387663 |
| C25 | C27 | 1.387246 |
| C25 | H50 | 1.082678 |
| C26 | C28 | 1.387888 |
| C26 | H51 | 1.082401 |
| C27 | H52 | 1.082439 |
| C27 | C28 | 1.388480 |
| C28 | H53 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03097293Eh |
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 | -1210.10263015 | Eh |
| Nuclear Repulsion | 2554.45681167 | Eh |
| Electronic Energy | -3764.55944181 | Eh |
| One Electron Energy | -6719.87420989 | Eh |
| Two Electron Energy | 2955.31476807 | Eh |
| Potential Energy | -2414.81445476 | Eh |
| Kinetic Energy | 1204.71182461 | Eh |
| Virial Ratio | 2.00447477 | |
| Dispersion correction | -0.029274166 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.53717 | -25.04086 | 1.49631 |
| y | 8.38346 | -9.20389 | -0.82043 |
| z | -2.97891 | 1.99866 | -0.98026 |
| μ [Debye] | 5.00221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10263015 | Eh |
| Final Single Point Energy | -1210.13190431 | |
| CPCM Dielectric | -0.03097293 | Eh |
| Nuclear Repulsion | 2554.45681167 | Eh |
| Dispersion correction | -0.029274166 | Eh |
Report data
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