GENERAL INFO
| Title: | Cyphenothrin_RS_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413385 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428648 |
| O1 | C9 | 1.424329 |
| O2 | C13 | 1.346511 |
| O2 | C16 | 1.422555 |
| O3 | C13 | 1.204737 |
| O4 | C21 | 1.360441 |
| O4 | C24 | 1.370303 |
| N5 | C18 | 1.148419 |
| C6 | C9 | 1.494947 |
| C6 | H30 | 1.085118 |
| C6 | C8 | 1.525768 |
| C6 | C7 | 1.487977 |
| C7 | C8 | 1.521526 |
| C7 | C12 | 1.511093 |
| C7 | C11 | 1.508329 |
| C8 | H31 | 1.083303 |
| C8 | C13 | 1.469139 |
| C9 | C10 | 1.463647 |
| C9 | H32 | 1.087928 |
| C10 | C14 | 1.503831 |
| C10 | C15 | 1.505469 |
| C11 | H33 | 1.091920 |
| C11 | H34 | 1.091493 |
| C11 | H35 | 1.086342 |
| C12 | H36 | 1.091558 |
| C12 | H38 | 1.091810 |
| C12 | H37 | 1.090822 |
| C14 | H40 | 1.092034 |
| C14 | H41 | 1.091771 |
| C14 | H39 | 1.090492 |
| C15 | H43 | 1.092128 |
| C15 | H42 | 1.090401 |
| C15 | H44 | 1.089250 |
| C16 | H45 | 1.094759 |
| C16 | C17 | 1.511391 |
| C16 | C18 | 1.464727 |
| C17 | C20 | 1.385936 |
| C17 | C19 | 1.390883 |
| C19 | C21 | 1.387727 |
| C19 | H46 | 1.083847 |
| C20 | H47 | 1.082370 |
| C20 | C22 | 1.388297 |
| C21 | C23 | 1.391112 |
| C22 | C23 | 1.383811 |
| C22 | H48 | 1.081969 |
| C23 | H49 | 1.082824 |
| C24 | C26 | 1.387216 |
| C24 | C25 | 1.389283 |
| C25 | H50 | 1.083131 |
| C25 | C27 | 1.387412 |
| C26 | H51 | 1.083117 |
| C26 | C28 | 1.387995 |
| C27 | H52 | 1.082396 |
| C27 | C29 | 1.388848 |
| C28 | H53 | 1.082470 |
| C28 | C29 | 1.387783 |
| C29 | H54 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.03440544Eh |
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 | -1285.32807138 | Eh |
| Nuclear Repulsion | 2792.43364002 | Eh |
| Electronic Energy | -4077.76171140 | Eh |
| One Electron Energy | -7298.82203728 | Eh |
| Two Electron Energy | 3221.06032588 | Eh |
| Potential Energy | -2565.00701901 | Eh |
| Kinetic Energy | 1279.67894762 | Eh |
| Virial Ratio | 2.00441449 | |
| Dispersion correction | -0.031621779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.30939 | 15.96552 | -0.34387 |
| y | 13.29499 | -13.13681 | 0.15817 |
| z | -3.07829 | 3.05428 | -0.02401 |
| μ [Debye] | 0.96402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32807138 | Eh |
| Final Single Point Energy | -1285.35969316 | |
| CPCM Dielectric | -0.03440544 | Eh |
| Nuclear Repulsion | 2792.43364002 | Eh |
| Dispersion correction | -0.031621779 | Eh |
Report data
This HTML file
