GENERAL INFO
| Title: | Cyphenothrin_RR_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458608 |
| 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 | C11 | 1.347323 |
| O1 | C15 | 1.418367 |
| O2 | C11 | 1.203605 |
| O3 | C20 | 1.361589 |
| O3 | C23 | 1.371423 |
| N4 | C17 | 1.148525 |
| C5 | C6 | 1.501376 |
| C5 | C7 | 1.523396 |
| C5 | C9 | 1.508960 |
| C5 | C8 | 1.509347 |
| C6 | C10 | 1.476405 |
| C6 | H29 | 1.084697 |
| C6 | C7 | 1.511551 |
| C7 | H30 | 1.084896 |
| C7 | C11 | 1.469760 |
| C8 | H33 | 1.092528 |
| C8 | H32 | 1.091918 |
| C8 | H31 | 1.088400 |
| C9 | H34 | 1.089137 |
| C9 | H36 | 1.092054 |
| C9 | H35 | 1.091816 |
| C10 | H37 | 1.086249 |
| C10 | C12 | 1.337086 |
| C12 | C13 | 1.498144 |
| C12 | C14 | 1.499618 |
| C13 | H40 | 1.093050 |
| C13 | H38 | 1.088224 |
| C13 | H39 | 1.093577 |
| C14 | H42 | 1.090119 |
| C14 | H43 | 1.093357 |
| C14 | H41 | 1.093534 |
| C15 | C17 | 1.464941 |
| C15 | C16 | 1.513083 |
| C15 | H44 | 1.095160 |
| C16 | C18 | 1.387641 |
| C16 | C19 | 1.386851 |
| C18 | H45 | 1.083713 |
| C18 | C20 | 1.387238 |
| C19 | C21 | 1.387172 |
| C19 | H46 | 1.082529 |
| C20 | C22 | 1.390643 |
| C21 | C22 | 1.386126 |
| C21 | H47 | 1.082026 |
| C22 | H48 | 1.082349 |
| C23 | C24 | 1.385840 |
| C23 | C25 | 1.389045 |
| C24 | H49 | 1.082920 |
| C24 | C26 | 1.388487 |
| C25 | C27 | 1.386869 |
| C25 | H50 | 1.083221 |
| C26 | C28 | 1.387563 |
| C26 | H51 | 1.082350 |
| C27 | H52 | 1.082409 |
| C27 | C28 | 1.389149 |
| C28 | H53 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.03113837Eh |
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 | -1210.10688817 | Eh |
| Nuclear Repulsion | 2451.24744309 | Eh |
| Electronic Energy | -3661.35433126 | Eh |
| One Electron Energy | -6513.99280266 | Eh |
| Two Electron Energy | 2852.63847140 | Eh |
| Potential Energy | -2414.81844562 | Eh |
| Kinetic Energy | 1204.71155745 | Eh |
| Virial Ratio | 2.00447852 | |
| Dispersion correction | -0.025691320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.54226 | -29.21077 | 1.33150 |
| y | 17.81129 | -18.27782 | -0.46653 |
| z | -3.61434 | 2.39734 | -1.21700 |
| μ [Debye] | 4.73596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10688817 | Eh |
| Final Single Point Energy | -1210.13257949 | |
| CPCM Dielectric | -0.03113837 | Eh |
| Nuclear Repulsion | 2451.24744309 | Eh |
| Dispersion correction | -0.025691320 | Eh |
Report data
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