GENERAL INFO
| Title: | Cyphenothrin_RR_CONF596_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458741 |
| 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 | C15 | 1.420663 |
| O1 | C11 | 1.347967 |
| O2 | C11 | 1.204641 |
| O3 | C20 | 1.359932 |
| O3 | C23 | 1.372803 |
| N4 | C17 | 1.148557 |
| C5 | C7 | 1.522961 |
| C5 | C8 | 1.508721 |
| C5 | C9 | 1.509982 |
| C5 | C6 | 1.488291 |
| C6 | C7 | 1.520495 |
| C6 | C10 | 1.486244 |
| C6 | H29 | 1.088109 |
| C7 | H30 | 1.083723 |
| C7 | C11 | 1.467399 |
| C8 | H31 | 1.091901 |
| C8 | H32 | 1.091584 |
| C8 | H33 | 1.087321 |
| C9 | H34 | 1.091640 |
| C9 | H36 | 1.090271 |
| C9 | H35 | 1.092140 |
| C10 | H37 | 1.087070 |
| C10 | C12 | 1.335460 |
| C12 | C14 | 1.498268 |
| C12 | C13 | 1.497204 |
| C13 | H39 | 1.093672 |
| C13 | H40 | 1.092979 |
| C13 | H38 | 1.088253 |
| C14 | H42 | 1.090084 |
| C14 | H41 | 1.093485 |
| C14 | H43 | 1.093086 |
| C15 | C16 | 1.509692 |
| C15 | H44 | 1.094265 |
| C15 | C17 | 1.464776 |
| C16 | C19 | 1.391588 |
| C16 | C18 | 1.384253 |
| C18 | C20 | 1.391410 |
| C18 | H45 | 1.083623 |
| C19 | H46 | 1.083034 |
| C19 | C21 | 1.383451 |
| C20 | C22 | 1.388175 |
| C21 | H47 | 1.082017 |
| C21 | C22 | 1.389088 |
| C22 | H48 | 1.081986 |
| C23 | C25 | 1.385490 |
| C23 | C24 | 1.388673 |
| C24 | H49 | 1.083281 |
| C24 | C26 | 1.386783 |
| C25 | C27 | 1.388725 |
| C25 | H50 | 1.082846 |
| C26 | H51 | 1.082373 |
| C26 | C28 | 1.389437 |
| C27 | C28 | 1.387525 |
| C27 | H52 | 1.082336 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.02923739Eh |
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 | -1210.10582635 | Eh |
| Nuclear Repulsion | 2417.11553614 | Eh |
| Electronic Energy | -3627.22136249 | Eh |
| One Electron Energy | -6445.67927237 | Eh |
| Two Electron Energy | 2818.45790988 | Eh |
| Potential Energy | -2414.82401067 | Eh |
| Kinetic Energy | 1204.71818432 | Eh |
| Virial Ratio | 2.00447212 | |
| Dispersion correction | -0.025058368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.76968 | -22.88804 | 1.88164 |
| y | 23.41580 | -24.14931 | -0.73351 |
| z | 8.50904 | -8.14438 | 0.36466 |
| μ [Debye] | 5.21632 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10582635 | Eh |
| Final Single Point Energy | -1210.13088472 | |
| CPCM Dielectric | -0.02923739 | Eh |
| Nuclear Repulsion | 2417.11553614 | Eh |
| Dispersion correction | -0.025058368 | Eh |
Report data
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