GENERAL INFO
| Title: | Cyphenothrin_RR_CONF381_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413679 |
| 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 | C15 | 1.416176 |
| O1 | C11 | 1.349886 |
| O2 | C11 | 1.204248 |
| O3 | C23 | 1.371442 |
| O3 | C20 | 1.361287 |
| N4 | C17 | 1.148686 |
| C5 | C9 | 1.510004 |
| C5 | C7 | 1.520626 |
| C5 | C8 | 1.509214 |
| C5 | C6 | 1.496573 |
| C6 | C7 | 1.522719 |
| C6 | H29 | 1.084760 |
| C6 | C10 | 1.476691 |
| C7 | H30 | 1.084325 |
| C7 | C11 | 1.467491 |
| C8 | H31 | 1.091871 |
| C8 | H32 | 1.091963 |
| C8 | H33 | 1.087380 |
| C9 | H35 | 1.091970 |
| C9 | H36 | 1.089269 |
| C9 | H34 | 1.091628 |
| C10 | H37 | 1.086231 |
| C10 | C12 | 1.337253 |
| C12 | C14 | 1.500007 |
| C12 | C13 | 1.497824 |
| C13 | H40 | 1.093951 |
| C13 | H39 | 1.093629 |
| C13 | H38 | 1.088815 |
| C14 | H41 | 1.093403 |
| C14 | H42 | 1.093488 |
| C14 | H43 | 1.090112 |
| C15 | H44 | 1.093707 |
| C15 | C17 | 1.468493 |
| C15 | C16 | 1.516738 |
| C16 | C19 | 1.390049 |
| C16 | C18 | 1.387547 |
| C18 | H45 | 1.082856 |
| C18 | C20 | 1.390221 |
| C19 | H46 | 1.082229 |
| C19 | C21 | 1.386356 |
| C20 | C22 | 1.388023 |
| C21 | H47 | 1.082076 |
| C21 | C22 | 1.384902 |
| C22 | H48 | 1.082661 |
| C23 | C25 | 1.386470 |
| C23 | C24 | 1.389274 |
| C24 | C26 | 1.387010 |
| C24 | H49 | 1.083188 |
| C25 | C27 | 1.388181 |
| C25 | H50 | 1.082878 |
| C26 | C28 | 1.388994 |
| C26 | H51 | 1.082347 |
| C27 | C28 | 1.387413 |
| C27 | H52 | 1.082384 |
| C28 | H53 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03212489Eh |
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 | -1210.10561481 | Eh |
| Nuclear Repulsion | 2474.47264363 | Eh |
| Electronic Energy | -3684.57825844 | Eh |
| One Electron Energy | -6561.26676672 | Eh |
| Two Electron Energy | 2876.68850828 | Eh |
| Potential Energy | -2414.80252281 | Eh |
| Kinetic Energy | 1204.69690800 | Eh |
| Virial Ratio | 2.00448968 | |
| Dispersion correction | -0.025125243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.28976 | -27.75767 | 0.53208 |
| y | 26.35165 | -24.85284 | 1.49881 |
| z | -4.51167 | 2.84162 | -1.67005 |
| μ [Debye] | 5.86192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10561481 | Eh |
| Final Single Point Energy | -1210.13074005 | |
| CPCM Dielectric | -0.03212489 | Eh |
| Nuclear Repulsion | 2474.47264363 | Eh |
| Dispersion correction | -0.025125243 | Eh |
Report data
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