GENERAL INFO
| Title: | Cyphenothrin_RR_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458798 |
| 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 | 1.342925 |
| O1 | C15 | 1.417064 |
| O2 | C11 | 1.205018 |
| O3 | C20 | 1.358972 |
| O3 | C23 | 1.375482 |
| N4 | C17 | 1.148558 |
| C5 | C6 | 1.499692 |
| C5 | C9 | 1.509099 |
| C5 | C7 | 1.521438 |
| C5 | C8 | 1.509159 |
| C6 | H29 | 1.084845 |
| C6 | C10 | 1.481549 |
| C6 | C7 | 1.513472 |
| C7 | C11 | 1.471451 |
| C7 | H30 | 1.085025 |
| C8 | H33 | 1.091999 |
| C8 | H31 | 1.088150 |
| C8 | H32 | 1.092021 |
| C9 | H36 | 1.091748 |
| C9 | H34 | 1.092177 |
| C9 | H35 | 1.089576 |
| C10 | H37 | 1.086456 |
| C10 | C12 | 1.336583 |
| C12 | C13 | 1.497195 |
| C12 | C14 | 1.498392 |
| C13 | H38 | 1.093675 |
| C13 | H39 | 1.093490 |
| C13 | H40 | 1.088494 |
| C14 | H43 | 1.093460 |
| C14 | H41 | 1.093762 |
| C14 | H42 | 1.090047 |
| C15 | C16 | 1.514142 |
| C15 | C17 | 1.464918 |
| C15 | H44 | 1.095234 |
| C16 | C18 | 1.390711 |
| C16 | C19 | 1.384647 |
| C18 | H45 | 1.082462 |
| C18 | C20 | 1.387724 |
| C19 | C21 | 1.389252 |
| C19 | H46 | 1.082690 |
| C20 | C22 | 1.392611 |
| C21 | H47 | 1.082001 |
| C21 | C22 | 1.382693 |
| C22 | H48 | 1.082788 |
| C23 | C25 | 1.386209 |
| C23 | C24 | 1.386615 |
| C24 | H49 | 1.083043 |
| C24 | C26 | 1.387815 |
| C25 | C27 | 1.388462 |
| C25 | H50 | 1.082970 |
| C26 | C28 | 1.389069 |
| C26 | H51 | 1.082290 |
| C27 | H52 | 1.082454 |
| C27 | C28 | 1.388319 |
| C28 | H53 | 1.082223 |
Solvation input
| CPCM Dielectric | -0.03230514Eh |
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 | -1210.10412976 | Eh |
| Nuclear Repulsion | 2604.39507585 | Eh |
| Electronic Energy | -3814.49920561 | Eh |
| One Electron Energy | -6820.04354137 | Eh |
| Two Electron Energy | 3005.54433576 | Eh |
| Potential Energy | -2414.81536618 | Eh |
| Kinetic Energy | 1204.71123642 | Eh |
| Virial Ratio | 2.00447650 | |
| Dispersion correction | -0.030038957 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.07069 | -30.39640 | 1.67429 |
| y | 12.00013 | -11.89505 | 0.10508 |
| z | 0.98122 | -1.45358 | -0.47236 |
| μ [Debye] | 4.42989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10412976 | Eh |
| Final Single Point Energy | -1210.13416871 | |
| CPCM Dielectric | -0.03230514 | Eh |
| Nuclear Repulsion | 2604.39507585 | Eh |
| Dispersion correction | -0.030038957 | Eh |
Report data
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