GENERAL INFO
| Title: | Cyphenothrin_RR_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458676 |
| 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 | 1.346104 |
| O1 | C15 | 1.419994 |
| O2 | C11 | 1.204455 |
| O3 | C23 | 1.371164 |
| O3 | C20 | 1.361950 |
| N4 | C17 | 1.148466 |
| C5 | C6 | 1.498401 |
| C5 | C8 | 1.508768 |
| C5 | C9 | 1.509534 |
| C5 | C7 | 1.522117 |
| C6 | C10 | 1.476866 |
| C6 | H29 | 1.084780 |
| C6 | C7 | 1.516170 |
| C7 | H30 | 1.084602 |
| C7 | C11 | 1.469393 |
| C8 | H33 | 1.091911 |
| C8 | H31 | 1.092246 |
| C8 | H32 | 1.087993 |
| C9 | H34 | 1.092057 |
| C9 | H36 | 1.091659 |
| C9 | H35 | 1.089228 |
| C10 | H37 | 1.086275 |
| C10 | C12 | 1.337002 |
| C12 | C14 | 1.499405 |
| C12 | C13 | 1.498267 |
| C13 | H38 | 1.093658 |
| C13 | H39 | 1.093110 |
| C13 | H40 | 1.088426 |
| C14 | H42 | 1.090044 |
| C14 | H43 | 1.093432 |
| C14 | H41 | 1.093579 |
| C15 | C16 | 1.511409 |
| C15 | H44 | 1.095215 |
| C15 | C17 | 1.465315 |
| C16 | C18 | 1.385120 |
| C16 | C19 | 1.390268 |
| C18 | H45 | 1.083545 |
| C18 | C20 | 1.389077 |
| C19 | H46 | 1.082798 |
| C19 | C21 | 1.385411 |
| C20 | C22 | 1.389078 |
| C21 | H47 | 1.082017 |
| C21 | C22 | 1.387854 |
| C22 | H48 | 1.082365 |
| C23 | C24 | 1.386343 |
| C23 | C25 | 1.389311 |
| C24 | H49 | 1.082837 |
| C24 | C26 | 1.388206 |
| C25 | H50 | 1.083196 |
| C25 | C27 | 1.386868 |
| C26 | C28 | 1.387603 |
| C26 | H51 | 1.082425 |
| C27 | H52 | 1.082354 |
| C27 | C28 | 1.389249 |
| C28 | H53 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.03102256Eh |
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 | -1210.10762478 | Eh |
| Nuclear Repulsion | 2411.42260915 | Eh |
| Electronic Energy | -3621.53023393 | Eh |
| One Electron Energy | -6434.27216056 | Eh |
| Two Electron Energy | 2812.74192663 | Eh |
| Potential Energy | -2414.81430464 | Eh |
| Kinetic Energy | 1204.70667986 | Eh |
| Virial Ratio | 2.00448320 | |
| Dispersion correction | -0.024562121 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.90591 | -30.83423 | 2.07168 |
| y | 20.93205 | -21.47838 | -0.54634 |
| z | 10.71060 | -9.71009 | 1.00051 |
| μ [Debye] | 6.01035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10762478 | Eh |
| Final Single Point Energy | -1210.1321869 | |
| CPCM Dielectric | -0.03102256 | Eh |
| Nuclear Repulsion | 2411.42260915 | Eh |
| Dispersion correction | -0.024562121 | Eh |
Report data
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