GENERAL INFO
| Title: | Cyphenothrin_RS_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420169 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428287 |
| O1 | C9 | 1.424675 |
| O2 | C13 | 1.346549 |
| O2 | C16 | 1.424181 |
| O3 | C13 | 1.205325 |
| O4 | C24 | 1.371388 |
| O4 | C21 | 1.361682 |
| N5 | C18 | 1.148457 |
| C6 | H30 | 1.085398 |
| C6 | C9 | 1.496538 |
| C6 | C7 | 1.487969 |
| C6 | C8 | 1.524713 |
| C7 | C8 | 1.522885 |
| C7 | C12 | 1.510941 |
| C7 | C11 | 1.508440 |
| C8 | H31 | 1.083431 |
| C8 | C13 | 1.468047 |
| C9 | C10 | 1.463955 |
| C9 | H32 | 1.088328 |
| C10 | C14 | 1.504577 |
| C10 | C15 | 1.504553 |
| C11 | H35 | 1.091524 |
| C11 | H34 | 1.091784 |
| C11 | H33 | 1.086454 |
| C12 | H37 | 1.091716 |
| C12 | H36 | 1.090766 |
| C12 | H38 | 1.091588 |
| C14 | H39 | 1.092103 |
| C14 | H41 | 1.090609 |
| C14 | H40 | 1.091231 |
| C15 | H43 | 1.089171 |
| C15 | H42 | 1.092144 |
| C15 | H44 | 1.090869 |
| C16 | H45 | 1.094375 |
| C16 | C17 | 1.510184 |
| C16 | C18 | 1.464258 |
| C17 | C20 | 1.387403 |
| C17 | C19 | 1.389118 |
| C19 | C21 | 1.387518 |
| C19 | H46 | 1.084351 |
| C20 | H47 | 1.082177 |
| C20 | C22 | 1.387033 |
| C21 | C23 | 1.391189 |
| C22 | H48 | 1.081951 |
| C22 | C23 | 1.385823 |
| C23 | H49 | 1.082290 |
| C24 | C26 | 1.385653 |
| C24 | C25 | 1.389034 |
| C25 | C27 | 1.386629 |
| C25 | H50 | 1.082907 |
| C26 | C28 | 1.388282 |
| C26 | H51 | 1.082740 |
| C27 | H52 | 1.082247 |
| C27 | C29 | 1.388923 |
| C28 | C29 | 1.387269 |
| C28 | H53 | 1.081971 |
| C29 | H54 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.03400382Eh |
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 | -1285.32865306 | Eh |
| Nuclear Repulsion | 2731.64805121 | Eh |
| Electronic Energy | -4016.97670427 | Eh |
| One Electron Energy | -7177.25665436 | Eh |
| Two Electron Energy | 3160.27995010 | Eh |
| Potential Energy | -2565.01214390 | Eh |
| Kinetic Energy | 1279.68349084 | Eh |
| Virial Ratio | 2.00441137 | |
| Dispersion correction | -0.030569844 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.94624 | 15.24368 | 0.29744 |
| y | 15.30631 | -14.34449 | 0.96182 |
| z | -2.94152 | 3.32653 | 0.38501 |
| μ [Debye] | 2.73972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32865306 | Eh |
| Final Single Point Energy | -1285.3592229 | |
| CPCM Dielectric | -0.03400382 | Eh |
| Nuclear Repulsion | 2731.64805121 | Eh |
| Dispersion correction | -0.030569844 | Eh |
Report data
This HTML file
