GENERAL INFO
| Title: | Cyphenothrin_RR_CONF784_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420403 |
| 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 | 1.420903 |
| O1 | C11 | 1.346254 |
| O2 | C11 | 1.204483 |
| O3 | C20 | 1.360738 |
| O3 | C23 | 1.373192 |
| N4 | C17 | 1.148623 |
| C5 | C8 | 1.508675 |
| C5 | C9 | 1.509502 |
| C5 | C6 | 1.497225 |
| C5 | C7 | 1.522037 |
| C6 | H29 | 1.084599 |
| C6 | C7 | 1.517982 |
| C6 | C10 | 1.475473 |
| C7 | H30 | 1.084468 |
| C7 | C11 | 1.468496 |
| C8 | H33 | 1.091757 |
| C8 | H31 | 1.092085 |
| C8 | H32 | 1.087904 |
| C9 | H36 | 1.091915 |
| C9 | H35 | 1.091766 |
| C9 | H34 | 1.089174 |
| C10 | H37 | 1.086096 |
| C10 | C12 | 1.337237 |
| C12 | C13 | 1.498493 |
| C12 | C14 | 1.499661 |
| C13 | H38 | 1.093197 |
| C13 | H40 | 1.093289 |
| C13 | H39 | 1.087990 |
| C14 | H41 | 1.090173 |
| C14 | H42 | 1.093365 |
| C14 | H43 | 1.093478 |
| C15 | C17 | 1.467553 |
| C15 | H44 | 1.093124 |
| C15 | C16 | 1.512853 |
| C16 | C18 | 1.388208 |
| C16 | C19 | 1.389949 |
| C18 | H45 | 1.082556 |
| C18 | C20 | 1.389760 |
| C19 | C21 | 1.386449 |
| C19 | H46 | 1.082880 |
| C20 | C22 | 1.389253 |
| C21 | H47 | 1.082080 |
| C21 | C22 | 1.384660 |
| C22 | H48 | 1.082756 |
| C23 | C25 | 1.388515 |
| C23 | C24 | 1.385451 |
| C24 | C26 | 1.388674 |
| C24 | H49 | 1.082851 |
| C25 | C27 | 1.386886 |
| C25 | H50 | 1.083260 |
| C26 | C28 | 1.387364 |
| C26 | H51 | 1.082366 |
| C27 | C28 | 1.389368 |
| C27 | H52 | 1.082365 |
| C28 | H53 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03244616Eh |
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 | -1210.10590166 | Eh |
| Nuclear Repulsion | 2477.94024078 | Eh |
| Electronic Energy | -3688.04614243 | Eh |
| One Electron Energy | -6568.45775020 | Eh |
| Two Electron Energy | 2880.41160777 | Eh |
| Potential Energy | -2414.82144539 | Eh |
| Kinetic Energy | 1204.71554373 | Eh |
| Virial Ratio | 2.00447438 | |
| Dispersion correction | -0.024990512 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.57870 | -27.48316 | 0.09554 |
| y | 23.81433 | -22.56920 | 1.24514 |
| z | -5.66061 | 3.94463 | -1.71597 |
| μ [Debye] | 5.39439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10590166 | Eh |
| Final Single Point Energy | -1210.13089217 | |
| CPCM Dielectric | -0.03244616 | Eh |
| Nuclear Repulsion | 2477.94024078 | Eh |
| Dispersion correction | -0.024990512 | Eh |
Report data
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