GENERAL INFO
| Title: | Cyphenothrin_RR_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420605 |
| 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 | 1.346200 |
| O1 | C15 | 1.422541 |
| O2 | C11 | 1.204367 |
| O3 | C20 | 1.363423 |
| O3 | C23 | 1.368387 |
| N4 | C17 | 1.148489 |
| C5 | C7 | 1.524855 |
| C5 | C6 | 1.499222 |
| C5 | C8 | 1.508693 |
| C5 | C9 | 1.507792 |
| C6 | C7 | 1.506351 |
| C6 | H29 | 1.086464 |
| C6 | C10 | 1.485267 |
| C7 | H30 | 1.085059 |
| C7 | C11 | 1.470422 |
| C8 | H33 | 1.091965 |
| C8 | H32 | 1.088403 |
| C8 | H31 | 1.092317 |
| C9 | H34 | 1.092366 |
| C9 | H35 | 1.089698 |
| C9 | H36 | 1.091777 |
| C10 | C12 | 1.335711 |
| C10 | H37 | 1.086412 |
| C12 | C13 | 1.497810 |
| C12 | C14 | 1.498237 |
| C13 | H39 | 1.093217 |
| C13 | H38 | 1.093348 |
| C13 | H40 | 1.088863 |
| C14 | H42 | 1.090030 |
| C14 | H41 | 1.093450 |
| C14 | H43 | 1.093297 |
| C15 | C16 | 1.511351 |
| C15 | H44 | 1.094774 |
| C15 | C17 | 1.464993 |
| C16 | C19 | 1.390516 |
| C16 | C18 | 1.385839 |
| C18 | C20 | 1.389650 |
| C18 | H45 | 1.083346 |
| C19 | C21 | 1.385204 |
| C19 | H46 | 1.083040 |
| C20 | C22 | 1.386875 |
| C21 | H47 | 1.081913 |
| C21 | C22 | 1.387092 |
| C22 | H48 | 1.082626 |
| C23 | C25 | 1.388149 |
| C23 | C24 | 1.389908 |
| C24 | H49 | 1.082956 |
| C24 | C26 | 1.387945 |
| C25 | H50 | 1.082854 |
| C25 | C27 | 1.386971 |
| C26 | C28 | 1.388086 |
| C26 | H51 | 1.082312 |
| C27 | H52 | 1.082332 |
| C27 | C28 | 1.387978 |
| C28 | H53 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.02978911Eh |
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 | -1210.10609753 | Eh |
| Nuclear Repulsion | 2479.66203503 | Eh |
| Electronic Energy | -3689.76813255 | Eh |
| One Electron Energy | -6570.63107343 | Eh |
| Two Electron Energy | 2880.86294088 | Eh |
| Potential Energy | -2414.81642659 | Eh |
| Kinetic Energy | 1204.71032907 | Eh |
| Virial Ratio | 2.00447889 | |
| Dispersion correction | -0.026508327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.72090 | -31.81864 | 1.90226 |
| y | 17.30139 | -17.38166 | -0.08027 |
| z | 16.82651 | -15.60813 | 1.21839 |
| μ [Debye] | 5.74554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10609753 | Eh |
| Final Single Point Energy | -1210.13260585 | |
| CPCM Dielectric | -0.02978911 | Eh |
| Nuclear Repulsion | 2479.66203503 | Eh |
| Dispersion correction | -0.026508327 | Eh |
Report data
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