GENERAL INFO
| Title: | Cyphenothrin_RR_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458614 |
| 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 | 1.416683 |
| O1 | C11 | 1.347854 |
| O2 | C11 | 1.204085 |
| O3 | C23 | 1.368978 |
| O3 | C20 | 1.363058 |
| N4 | C17 | 1.148096 |
| C5 | C6 | 1.498858 |
| C5 | C7 | 1.522792 |
| C5 | C9 | 1.509812 |
| C5 | C8 | 1.509049 |
| C6 | H29 | 1.085418 |
| C6 | C10 | 1.475010 |
| C6 | C7 | 1.516268 |
| C7 | H30 | 1.084620 |
| C7 | C11 | 1.468613 |
| C8 | H33 | 1.092475 |
| C8 | H31 | 1.087672 |
| C8 | H32 | 1.091418 |
| C9 | H36 | 1.089160 |
| C9 | H35 | 1.092010 |
| C9 | H34 | 1.091757 |
| C10 | H37 | 1.085788 |
| C10 | C12 | 1.336199 |
| C12 | C13 | 1.506688 |
| C12 | C14 | 1.497847 |
| C13 | H39 | 1.091893 |
| C13 | H40 | 1.089943 |
| C13 | H38 | 1.091755 |
| C14 | H41 | 1.093512 |
| C14 | H42 | 1.093586 |
| C14 | H43 | 1.090173 |
| C15 | C17 | 1.464402 |
| C15 | C16 | 1.513341 |
| C15 | H44 | 1.095148 |
| C16 | C18 | 1.388320 |
| C16 | C19 | 1.386763 |
| C18 | H45 | 1.083537 |
| C18 | C20 | 1.386777 |
| C19 | H46 | 1.082714 |
| C19 | C21 | 1.387298 |
| C20 | C22 | 1.390601 |
| C21 | C22 | 1.385467 |
| C21 | H47 | 1.081902 |
| C22 | H48 | 1.082450 |
| C23 | C25 | 1.387705 |
| C23 | C24 | 1.390105 |
| C24 | C26 | 1.387487 |
| C24 | H49 | 1.083188 |
| C25 | C27 | 1.387481 |
| C25 | H50 | 1.083224 |
| C26 | C28 | 1.388754 |
| C26 | H51 | 1.082639 |
| C27 | H52 | 1.082534 |
| C27 | C28 | 1.388132 |
| C28 | H53 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03090046Eh |
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 | -1210.10596077 | Eh |
| Nuclear Repulsion | 2464.44158292 | Eh |
| Electronic Energy | -3674.54754369 | Eh |
| One Electron Energy | -6540.17639907 | Eh |
| Two Electron Energy | 2865.62885538 | Eh |
| Potential Energy | -2414.81217449 | Eh |
| Kinetic Energy | 1204.70621372 | Eh |
| Virial Ratio | 2.00448221 | |
| Dispersion correction | -0.025679561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.99633 | -31.28046 | 1.71587 |
| y | 15.74759 | -16.18094 | -0.43335 |
| z | -4.39087 | 3.07467 | -1.31620 |
| μ [Debye] | 5.60602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10596077 | Eh |
| Final Single Point Energy | -1210.13164033 | |
| CPCM Dielectric | -0.03090046 | Eh |
| Nuclear Repulsion | 2464.44158292 | Eh |
| Dispersion correction | -0.025679561 | Eh |
Report data
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