GENERAL INFO
| Title: | Cyphenothrin_RR_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458579 |
| 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 | 1.346037 |
| O1 | C15 | 1.420690 |
| O2 | C11 | 1.204509 |
| O3 | C23 | 1.369017 |
| O3 | C20 | 1.363448 |
| N4 | C17 | 1.148243 |
| C5 | C7 | 1.522804 |
| C5 | C8 | 1.508938 |
| C5 | C6 | 1.499611 |
| C5 | C9 | 1.508544 |
| C6 | C7 | 1.511974 |
| C6 | H29 | 1.085017 |
| C6 | C10 | 1.478689 |
| C7 | H30 | 1.084816 |
| C7 | C11 | 1.469256 |
| C8 | H33 | 1.092388 |
| C8 | H32 | 1.091865 |
| C8 | H31 | 1.088170 |
| C9 | H34 | 1.092082 |
| C9 | H35 | 1.089375 |
| C9 | H36 | 1.091776 |
| C10 | H37 | 1.086350 |
| C10 | C12 | 1.336395 |
| C12 | C14 | 1.499281 |
| C12 | C13 | 1.498432 |
| C13 | H40 | 1.093736 |
| C13 | H38 | 1.092928 |
| C13 | H39 | 1.088617 |
| C14 | H41 | 1.093485 |
| C14 | H42 | 1.090095 |
| C14 | H43 | 1.093403 |
| C15 | C16 | 1.511728 |
| C15 | H44 | 1.095052 |
| C15 | C17 | 1.464316 |
| C16 | C19 | 1.390466 |
| C16 | C18 | 1.385936 |
| C18 | H45 | 1.083522 |
| C18 | C20 | 1.389775 |
| C19 | C21 | 1.385428 |
| C19 | H46 | 1.082910 |
| C20 | C22 | 1.386979 |
| C21 | H47 | 1.081979 |
| C21 | C22 | 1.387169 |
| C22 | H48 | 1.082654 |
| C23 | C25 | 1.390003 |
| C23 | C24 | 1.387863 |
| C24 | C26 | 1.387187 |
| C24 | H49 | 1.082942 |
| C25 | H50 | 1.082993 |
| C25 | C27 | 1.387616 |
| C26 | H51 | 1.082363 |
| C26 | C28 | 1.388037 |
| C27 | C28 | 1.388342 |
| C27 | H52 | 1.082410 |
| C28 | H53 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03042179Eh |
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 | -1210.10711107 | Eh |
| Nuclear Repulsion | 2463.92979406 | Eh |
| Electronic Energy | -3674.03690514 | Eh |
| One Electron Energy | -6539.16370988 | Eh |
| Two Electron Energy | 2865.12680475 | Eh |
| Potential Energy | -2414.81912165 | Eh |
| Kinetic Energy | 1204.71201058 | Eh |
| Virial Ratio | 2.00447833 | |
| Dispersion correction | -0.025542552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.61613 | -30.80815 | 1.80798 |
| y | 20.35985 | -20.28387 | 0.07598 |
| z | 14.20625 | -12.97905 | 1.22720 |
| μ [Debye] | 5.55753 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10711107 | Eh |
| Final Single Point Energy | -1210.13265362 | |
| CPCM Dielectric | -0.03042179 | Eh |
| Nuclear Repulsion | 2463.92979406 | Eh |
| Dispersion correction | -0.025542552 | Eh |
Report data
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