GENERAL INFO
| Title: | Cyphenothrin_RR_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458609 |
| 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 | 1.346864 |
| O1 | C15 | 1.423686 |
| O2 | C11 | 1.204958 |
| O3 | C23 | 1.370362 |
| O3 | C20 | 1.365247 |
| N4 | C17 | 1.148456 |
| C5 | C6 | 1.496101 |
| C5 | C7 | 1.520514 |
| C5 | C8 | 1.509473 |
| C5 | C9 | 1.509775 |
| C6 | H29 | 1.084550 |
| C6 | C10 | 1.475451 |
| C6 | C7 | 1.523243 |
| C7 | H30 | 1.084258 |
| C7 | C11 | 1.468600 |
| C8 | H31 | 1.092015 |
| C8 | H33 | 1.091941 |
| C8 | H32 | 1.087486 |
| C9 | H35 | 1.091682 |
| C9 | H36 | 1.091944 |
| C9 | H34 | 1.089155 |
| C10 | C12 | 1.337513 |
| C10 | H37 | 1.086210 |
| C12 | C14 | 1.499644 |
| C12 | C13 | 1.498487 |
| C13 | H40 | 1.093390 |
| C13 | H38 | 1.088696 |
| C13 | H39 | 1.093809 |
| C14 | H43 | 1.093396 |
| C14 | H42 | 1.090050 |
| C14 | H41 | 1.093522 |
| C15 | C17 | 1.464844 |
| C15 | H44 | 1.094638 |
| C15 | C16 | 1.508909 |
| C16 | C19 | 1.387729 |
| C16 | C18 | 1.389829 |
| C18 | H45 | 1.084523 |
| C18 | C20 | 1.387034 |
| C19 | H46 | 1.082160 |
| C19 | C21 | 1.387399 |
| C20 | C22 | 1.388356 |
| C21 | H47 | 1.081928 |
| C21 | C22 | 1.385474 |
| C22 | H48 | 1.082778 |
| C23 | C24 | 1.387476 |
| C23 | C25 | 1.390005 |
| C24 | H49 | 1.082924 |
| C24 | C26 | 1.388006 |
| C25 | C27 | 1.387134 |
| C25 | H50 | 1.082976 |
| C26 | H51 | 1.082438 |
| C26 | C28 | 1.388021 |
| C27 | C28 | 1.388666 |
| C27 | H52 | 1.082415 |
| C28 | H53 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.02986841Eh |
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 | -1210.10780588 | Eh |
| Nuclear Repulsion | 2431.82198395 | Eh |
| Electronic Energy | -3641.92978984 | Eh |
| One Electron Energy | -6475.27264873 | Eh |
| Two Electron Energy | 2833.34285890 | Eh |
| Potential Energy | -2414.80871646 | Eh |
| Kinetic Energy | 1204.70091058 | Eh |
| Virial Ratio | 2.00448816 | |
| Dispersion correction | -0.024439046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.10165 | -23.55301 | 0.54864 |
| y | 30.38325 | -29.47043 | 0.91282 |
| z | -2.70228 | 1.71944 | -0.98284 |
| μ [Debye] | 3.68361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10780588 | Eh |
| Final Single Point Energy | -1210.13224493 | |
| CPCM Dielectric | -0.02986841 | Eh |
| Nuclear Repulsion | 2431.82198395 | Eh |
| Dispersion correction | -0.024439046 | Eh |
Report data
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