GENERAL INFO
| Title: | Cyphenothrin_RR_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420599 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346063 |
| O1 | C15 | 1.420356 |
| O2 | C11 | 1.204423 |
| O3 | C23 | 1.368604 |
| O3 | C20 | 1.363206 |
| N4 | C17 | 1.148314 |
| C5 | C7 | 1.523254 |
| C5 | C8 | 1.508772 |
| C5 | C6 | 1.499734 |
| C5 | C9 | 1.508401 |
| C6 | C7 | 1.510590 |
| C6 | H29 | 1.085229 |
| C6 | C10 | 1.479571 |
| C7 | H30 | 1.084846 |
| C7 | C11 | 1.469281 |
| C8 | H33 | 1.092386 |
| C8 | H32 | 1.091906 |
| C8 | H31 | 1.088218 |
| C9 | H34 | 1.092134 |
| C9 | H35 | 1.089444 |
| C9 | H36 | 1.091790 |
| C10 | C12 | 1.336158 |
| C10 | H37 | 1.086371 |
| C12 | C13 | 1.498207 |
| C12 | C14 | 1.499083 |
| C13 | H39 | 1.093495 |
| C13 | H40 | 1.092940 |
| C13 | H38 | 1.088516 |
| C14 | H43 | 1.093456 |
| C14 | H41 | 1.090060 |
| C14 | H42 | 1.093388 |
| C15 | C16 | 1.511931 |
| C15 | H44 | 1.095110 |
| C15 | C17 | 1.464449 |
| C16 | C19 | 1.390409 |
| C16 | C18 | 1.386089 |
| C18 | H45 | 1.083529 |
| C18 | C20 | 1.389798 |
| C19 | C21 | 1.385468 |
| C19 | H46 | 1.082853 |
| C20 | C22 | 1.387083 |
| C21 | H47 | 1.081978 |
| C21 | C22 | 1.387022 |
| C22 | H48 | 1.082662 |
| C23 | C25 | 1.389937 |
| C23 | C24 | 1.388043 |
| C24 | C26 | 1.387044 |
| C24 | H49 | 1.082941 |
| C25 | H50 | 1.082944 |
| C25 | C27 | 1.387769 |
| C26 | H51 | 1.082366 |
| C26 | C28 | 1.388088 |
| C27 | C28 | 1.388305 |
| C27 | H52 | 1.082412 |
| C28 | H53 | 1.082000 |
Solvation input
| CPCM Dielectric | -0.03043692Eh |
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 | -1210.10696660 | Eh |
| Nuclear Repulsion | 2460.49723439 | Eh |
| Electronic Energy | -3670.60420099 | Eh |
| One Electron Energy | -6532.29265362 | Eh |
| Two Electron Energy | 2861.68845263 | Eh |
| Potential Energy | -2414.81968978 | Eh |
| Kinetic Energy | 1204.71272318 | Eh |
| Virial Ratio | 2.00447762 | |
| Dispersion correction | -0.025546123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.51754 | -30.70615 | 1.81139 |
| y | 20.75166 | -20.65496 | 0.09670 |
| z | 14.60988 | -13.37719 | 1.23269 |
| μ [Debye] | 5.57460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1069666 | Eh |
| Final Single Point Energy | -1210.13251272 | |
| CPCM Dielectric | -0.03043692 | Eh |
| Nuclear Repulsion | 2460.49723439 | Eh |
| Dispersion correction | -0.025546123 | Eh |
Report data
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