GENERAL INFO
| Title: | Cyphenothrin_RR_CONF346_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458672 |
| 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 | 1.348641 |
| O1 | C15 | 1.418987 |
| O2 | C11 | 1.204257 |
| O3 | C23 | 1.370667 |
| O3 | C20 | 1.362009 |
| N4 | C17 | 1.148376 |
| C5 | C9 | 1.508641 |
| C5 | C8 | 1.508460 |
| C5 | C6 | 1.495373 |
| C5 | C7 | 1.523369 |
| C6 | C7 | 1.514718 |
| C6 | H29 | 1.086736 |
| C6 | C10 | 1.485337 |
| C7 | H30 | 1.084536 |
| C7 | C11 | 1.467651 |
| C8 | H33 | 1.092112 |
| C8 | H32 | 1.087489 |
| C8 | H31 | 1.091994 |
| C9 | H36 | 1.092296 |
| C9 | H34 | 1.089766 |
| C9 | H35 | 1.091600 |
| C10 | H37 | 1.086288 |
| C10 | C12 | 1.335374 |
| C12 | C14 | 1.498015 |
| C12 | C13 | 1.497027 |
| C13 | H40 | 1.088999 |
| C13 | H38 | 1.093232 |
| C13 | H39 | 1.093317 |
| C14 | H42 | 1.093008 |
| C14 | H43 | 1.093244 |
| C14 | H41 | 1.090058 |
| C15 | H44 | 1.093519 |
| C15 | C17 | 1.467677 |
| C15 | C16 | 1.514563 |
| C16 | C19 | 1.390347 |
| C16 | C18 | 1.386672 |
| C18 | C20 | 1.389686 |
| C18 | H45 | 1.082801 |
| C19 | C21 | 1.385792 |
| C19 | H46 | 1.082540 |
| C20 | C22 | 1.387536 |
| C21 | H47 | 1.081947 |
| C21 | C22 | 1.385748 |
| C22 | H48 | 1.082583 |
| C23 | C25 | 1.389466 |
| C23 | C24 | 1.386243 |
| C24 | H49 | 1.082488 |
| C24 | C26 | 1.387810 |
| C25 | H50 | 1.082709 |
| C25 | C27 | 1.386976 |
| C26 | C28 | 1.387065 |
| C26 | H51 | 1.081936 |
| C27 | H52 | 1.082041 |
| C27 | C28 | 1.388276 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03116112Eh |
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 | -1210.10455574 | Eh |
| Nuclear Repulsion | 2488.30382060 | Eh |
| Electronic Energy | -3698.40837634 | Eh |
| One Electron Energy | -6588.98785842 | Eh |
| Two Electron Energy | 2890.57948208 | Eh |
| Potential Energy | -2414.83046043 | Eh |
| Kinetic Energy | 1204.72590469 | Eh |
| Virial Ratio | 2.00446463 | |
| Dispersion correction | -0.025903234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.36655 | -29.79652 | 0.57003 |
| y | 26.30500 | -24.67255 | 1.63244 |
| z | -5.86052 | 4.13502 | -1.72550 |
| μ [Debye] | 6.20904 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10455574 | Eh |
| Final Single Point Energy | -1210.13045897 | |
| CPCM Dielectric | -0.03116112 | Eh |
| Nuclear Repulsion | 2488.3038206 | Eh |
| Dispersion correction | -0.025903234 | Eh |
Report data
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