GENERAL INFO
| Title: | Cyphenothrin_RR_CONF414_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413668 |
| 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 | 1.346212 |
| O1 | C15 | 1.419681 |
| O2 | C11 | 1.204003 |
| O3 | C23 | 1.371981 |
| O3 | C20 | 1.360861 |
| N4 | C17 | 1.148265 |
| C5 | C6 | 1.500501 |
| C5 | C8 | 1.508659 |
| C5 | C9 | 1.508793 |
| C5 | C7 | 1.523080 |
| C6 | C10 | 1.478977 |
| C6 | H29 | 1.085044 |
| C6 | C7 | 1.510229 |
| C7 | H30 | 1.084965 |
| C7 | C11 | 1.470664 |
| C8 | H32 | 1.091898 |
| C8 | H33 | 1.092385 |
| C8 | H31 | 1.088338 |
| C9 | H34 | 1.092115 |
| C9 | H36 | 1.091743 |
| C9 | H35 | 1.089362 |
| C10 | H37 | 1.086378 |
| C10 | C12 | 1.336650 |
| C12 | C14 | 1.499003 |
| C12 | C13 | 1.498506 |
| C13 | H38 | 1.093455 |
| C13 | H39 | 1.092866 |
| C13 | H40 | 1.088404 |
| C14 | H42 | 1.090055 |
| C14 | H43 | 1.093363 |
| C14 | H41 | 1.093538 |
| C15 | C16 | 1.511792 |
| C15 | H44 | 1.095282 |
| C15 | C17 | 1.464768 |
| C16 | C19 | 1.390781 |
| C16 | C18 | 1.384456 |
| C18 | H45 | 1.083696 |
| C18 | C20 | 1.390038 |
| C19 | C21 | 1.385071 |
| C19 | H46 | 1.082596 |
| C20 | C22 | 1.388955 |
| C21 | H47 | 1.082060 |
| C21 | C22 | 1.388176 |
| C22 | H48 | 1.082280 |
| C23 | C24 | 1.389144 |
| C23 | C25 | 1.385905 |
| C24 | C26 | 1.386809 |
| C24 | H49 | 1.083163 |
| C25 | C27 | 1.388494 |
| C25 | H50 | 1.082811 |
| C26 | H51 | 1.082354 |
| C26 | C28 | 1.389279 |
| C27 | C28 | 1.387463 |
| C27 | H52 | 1.082320 |
| C28 | H53 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03106958Eh |
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 | -1210.10739556 | Eh |
| Nuclear Repulsion | 2403.50782366 | Eh |
| Electronic Energy | -3613.61521922 | Eh |
| One Electron Energy | -6418.49580572 | Eh |
| Two Electron Energy | 2804.88058650 | Eh |
| Potential Energy | -2414.81756769 | Eh |
| Kinetic Energy | 1204.71017213 | Eh |
| Virial Ratio | 2.00448010 | |
| Dispersion correction | -0.024967447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.69508 | -28.95983 | 1.73525 |
| y | 22.35551 | -22.93526 | -0.57975 |
| z | 11.95722 | -10.98360 | 0.97362 |
| μ [Debye] | 5.26780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10739556 | Eh |
| Final Single Point Energy | -1210.13236301 | |
| CPCM Dielectric | -0.03106958 | Eh |
| Nuclear Repulsion | 2403.50782366 | Eh |
| Dispersion correction | -0.024967447 | Eh |
Report data
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