GENERAL INFO
| Title: | Cyphenothrin_RS_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458992 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428836 |
| O1 | C9 | 1.424686 |
| O2 | C16 | 1.422571 |
| O2 | C13 | 1.347116 |
| O3 | C13 | 1.205147 |
| O4 | C21 | 1.360444 |
| O4 | C24 | 1.371524 |
| N5 | C18 | 1.148376 |
| C6 | H30 | 1.085275 |
| C6 | C9 | 1.495123 |
| C6 | C8 | 1.524489 |
| C6 | C7 | 1.487919 |
| C7 | C12 | 1.510899 |
| C7 | C11 | 1.508751 |
| C7 | C8 | 1.524387 |
| C8 | H31 | 1.083390 |
| C8 | C13 | 1.468110 |
| C9 | C10 | 1.463667 |
| C9 | H32 | 1.087861 |
| C10 | C14 | 1.504178 |
| C10 | C15 | 1.505266 |
| C11 | H33 | 1.086231 |
| C11 | H35 | 1.091464 |
| C11 | H34 | 1.091795 |
| C12 | H36 | 1.090701 |
| C12 | H37 | 1.091848 |
| C12 | H38 | 1.091522 |
| C14 | H40 | 1.091974 |
| C14 | H41 | 1.091639 |
| C14 | H39 | 1.090446 |
| C15 | H42 | 1.089206 |
| C15 | H44 | 1.092377 |
| C15 | H43 | 1.090880 |
| C16 | H45 | 1.094829 |
| C16 | C17 | 1.511265 |
| C16 | C18 | 1.464908 |
| C17 | C20 | 1.385738 |
| C17 | C19 | 1.390699 |
| C19 | C21 | 1.387875 |
| C19 | H46 | 1.083666 |
| C20 | C22 | 1.388215 |
| C20 | H47 | 1.082407 |
| C21 | C23 | 1.391136 |
| C22 | C23 | 1.383783 |
| C22 | H48 | 1.081971 |
| C23 | H49 | 1.082774 |
| C24 | C25 | 1.386344 |
| C24 | C26 | 1.389176 |
| C25 | H50 | 1.083078 |
| C25 | C27 | 1.388560 |
| C26 | H51 | 1.083244 |
| C26 | C28 | 1.386987 |
| C27 | H52 | 1.082425 |
| C27 | C29 | 1.387504 |
| C28 | H53 | 1.082340 |
| C28 | C29 | 1.389254 |
| C29 | H54 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03458913Eh |
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 | -1285.32876508 | Eh |
| Nuclear Repulsion | 2791.67071197 | Eh |
| Electronic Energy | -4076.99947705 | Eh |
| One Electron Energy | -7297.33733193 | Eh |
| Two Electron Energy | 3220.33785488 | Eh |
| Potential Energy | -2565.00508271 | Eh |
| Kinetic Energy | 1279.67631763 | Eh |
| Virial Ratio | 2.00441709 | |
| Dispersion correction | -0.031319804 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.84189 | 15.48186 | -0.36003 |
| y | 14.20894 | -13.99407 | 0.21487 |
| z | -3.15866 | 3.04361 | -0.11505 |
| μ [Debye] | 1.10510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32876508 | Eh |
| Final Single Point Energy | -1285.36008488 | |
| CPCM Dielectric | -0.03458913 | Eh |
| Nuclear Repulsion | 2791.67071197 | Eh |
| Dispersion correction | -0.031319804 | Eh |
Report data
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