GENERAL INFO
| Title: | Cyphenothrin_RR_CONF587_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413623 |
| 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 | C15 | 1.417430 |
| O1 | C11 | 1.346787 |
| O2 | C11 | 1.205517 |
| O3 | C20 | 1.360989 |
| O3 | C23 | 1.372800 |
| N4 | C17 | 1.148689 |
| C5 | C6 | 1.489573 |
| C5 | C8 | 1.508326 |
| C5 | C7 | 1.524922 |
| C5 | C9 | 1.508634 |
| C6 | C10 | 1.485626 |
| C6 | H29 | 1.087427 |
| C6 | C7 | 1.514791 |
| C7 | H30 | 1.084375 |
| C7 | C11 | 1.468362 |
| C8 | H31 | 1.091996 |
| C8 | H33 | 1.091862 |
| C8 | H32 | 1.088754 |
| C9 | H36 | 1.090070 |
| C9 | H34 | 1.091704 |
| C9 | H35 | 1.092096 |
| C10 | C12 | 1.335770 |
| C10 | H37 | 1.086468 |
| C12 | C14 | 1.497868 |
| C12 | C13 | 1.497780 |
| C13 | H40 | 1.093277 |
| C13 | H39 | 1.088821 |
| C13 | H38 | 1.093358 |
| C14 | H42 | 1.093380 |
| C14 | H41 | 1.090084 |
| C14 | H43 | 1.093182 |
| C15 | C17 | 1.469976 |
| C15 | C16 | 1.508675 |
| C15 | H44 | 1.094181 |
| C16 | C18 | 1.388677 |
| C16 | C19 | 1.388025 |
| C18 | H45 | 1.083607 |
| C18 | C20 | 1.388158 |
| C19 | H46 | 1.082596 |
| C19 | C21 | 1.386892 |
| C20 | C22 | 1.391377 |
| C21 | C22 | 1.385528 |
| C21 | H47 | 1.081966 |
| C22 | H48 | 1.082181 |
| C23 | C25 | 1.388893 |
| C23 | C24 | 1.385680 |
| C24 | H49 | 1.082869 |
| C24 | C26 | 1.388657 |
| C25 | C27 | 1.386657 |
| C25 | H50 | 1.083289 |
| C26 | H51 | 1.082366 |
| C26 | C28 | 1.387455 |
| C27 | H52 | 1.082370 |
| C27 | C28 | 1.389329 |
| C28 | H53 | 1.082100 |
Solvation input
| CPCM Dielectric | -0.03077764Eh |
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 | -1210.10679317 | Eh |
| Nuclear Repulsion | 2394.48533772 | Eh |
| Electronic Energy | -3604.59213088 | Eh |
| One Electron Energy | -6400.53586337 | Eh |
| Two Electron Energy | 2795.94373248 | Eh |
| Potential Energy | -2414.81506441 | Eh |
| Kinetic Energy | 1204.70827124 | Eh |
| Virial Ratio | 2.00448119 | |
| Dispersion correction | -0.024332357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.84874 | -21.08490 | 0.76384 |
| y | 22.33509 | -23.32205 | -0.98696 |
| z | 0.27924 | -2.49823 | -2.21899 |
| μ [Debye] | 6.47110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10679317 | Eh |
| Final Single Point Energy | -1210.13112552 | |
| CPCM Dielectric | -0.03077764 | Eh |
| Nuclear Repulsion | 2394.48533772 | Eh |
| Dispersion correction | -0.024332357 | Eh |
Report data
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