GENERAL INFO
| Title: | Cyphenothrin_RR_CONF290_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420534 |
| 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 | 1.346756 |
| O1 | C15 | 1.426233 |
| O2 | C11 | 1.205027 |
| O3 | C20 | 1.359386 |
| O3 | C23 | 1.374829 |
| N4 | C17 | 1.148405 |
| C5 | C7 | 1.522209 |
| C5 | C6 | 1.497373 |
| C5 | C8 | 1.509349 |
| C5 | C9 | 1.509343 |
| C6 | C7 | 1.518780 |
| C6 | C10 | 1.475877 |
| C6 | H29 | 1.084609 |
| C7 | C11 | 1.468691 |
| C7 | H30 | 1.084287 |
| C8 | H32 | 1.091937 |
| C8 | H33 | 1.092186 |
| C8 | H31 | 1.087735 |
| C9 | H36 | 1.091716 |
| C9 | H34 | 1.092070 |
| C9 | H35 | 1.089192 |
| C10 | H37 | 1.086177 |
| C10 | C12 | 1.337286 |
| C12 | C14 | 1.499346 |
| C12 | C13 | 1.498201 |
| C13 | H38 | 1.093479 |
| C13 | H39 | 1.093043 |
| C13 | H40 | 1.088136 |
| C14 | H41 | 1.090138 |
| C14 | H42 | 1.093419 |
| C14 | H43 | 1.093578 |
| C15 | H44 | 1.093721 |
| C15 | C17 | 1.463439 |
| C15 | C16 | 1.508722 |
| C16 | C19 | 1.387900 |
| C16 | C18 | 1.391342 |
| C18 | C20 | 1.388967 |
| C18 | H45 | 1.082392 |
| C19 | C21 | 1.387993 |
| C19 | H46 | 1.083047 |
| C20 | C22 | 1.391144 |
| C21 | H47 | 1.082010 |
| C21 | C22 | 1.383600 |
| C22 | H48 | 1.082903 |
| C23 | C24 | 1.387591 |
| C23 | C25 | 1.385363 |
| C24 | H49 | 1.083181 |
| C24 | C26 | 1.386953 |
| C25 | H50 | 1.082919 |
| C25 | C27 | 1.388644 |
| C26 | H51 | 1.082327 |
| C26 | C28 | 1.389132 |
| C27 | C28 | 1.387728 |
| C27 | H52 | 1.082307 |
| C28 | H53 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.02889670Eh |
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 | -1210.10743577 | Eh |
| Nuclear Repulsion | 2466.87532715 | Eh |
| Electronic Energy | -3676.98276292 | Eh |
| One Electron Energy | -6545.15693939 | Eh |
| Two Electron Energy | 2868.17417647 | Eh |
| Potential Energy | -2414.81172297 | Eh |
| Kinetic Energy | 1204.70428720 | Eh |
| Virial Ratio | 2.00448504 | |
| Dispersion correction | -0.024872327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.42927 | -30.88729 | 1.54198 |
| y | 17.15901 | -17.87374 | -0.71473 |
| z | 11.53365 | -10.56395 | 0.96970 |
| μ [Debye] | 4.97366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10743577 | Eh |
| Final Single Point Energy | -1210.13230809 | |
| CPCM Dielectric | -0.0288967 | Eh |
| Nuclear Repulsion | 2466.87532715 | Eh |
| Dispersion correction | -0.024872327 | Eh |
Report data
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