GENERAL INFO
| Title: | Cyphenothrin_RR_CONF605_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458744 |
| 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 | 1.418965 |
| O1 | C11 | 1.349656 |
| O2 | C11 | 1.203518 |
| O3 | C20 | 1.361858 |
| O3 | C23 | 1.369032 |
| N4 | C17 | 1.149108 |
| C5 | C7 | 1.521879 |
| C5 | C9 | 1.509126 |
| C5 | C8 | 1.508466 |
| C5 | C6 | 1.495816 |
| C6 | C10 | 1.483281 |
| C6 | H29 | 1.086110 |
| C6 | C7 | 1.515654 |
| C7 | H30 | 1.084523 |
| C7 | C11 | 1.469291 |
| C8 | H31 | 1.087473 |
| C8 | H32 | 1.092024 |
| C8 | H33 | 1.092027 |
| C9 | H35 | 1.092107 |
| C9 | H36 | 1.089694 |
| C9 | H34 | 1.091718 |
| C10 | C12 | 1.335882 |
| C10 | H37 | 1.086369 |
| C12 | C14 | 1.498607 |
| C12 | C13 | 1.497401 |
| C13 | H40 | 1.093400 |
| C13 | H38 | 1.093248 |
| C13 | H39 | 1.088772 |
| C14 | H41 | 1.093394 |
| C14 | H43 | 1.090063 |
| C14 | H42 | 1.093338 |
| C15 | C17 | 1.466153 |
| C15 | C16 | 1.509266 |
| C15 | H44 | 1.093826 |
| C16 | C18 | 1.389625 |
| C16 | C19 | 1.386937 |
| C18 | H45 | 1.083876 |
| C18 | C20 | 1.386548 |
| C19 | C21 | 1.388009 |
| C19 | H46 | 1.082577 |
| C20 | C22 | 1.391890 |
| C21 | C22 | 1.385245 |
| C21 | H47 | 1.082036 |
| C22 | H48 | 1.082430 |
| C23 | C24 | 1.387114 |
| C23 | C25 | 1.389296 |
| C24 | C26 | 1.387568 |
| C24 | H49 | 1.082887 |
| C25 | C27 | 1.387393 |
| C25 | H50 | 1.082929 |
| C26 | H51 | 1.082350 |
| C26 | C28 | 1.387717 |
| C27 | H52 | 1.082363 |
| C27 | C28 | 1.388732 |
| C28 | H53 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.02972057Eh |
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 | -1210.10601678 | Eh |
| Nuclear Repulsion | 2382.64670575 | Eh |
| Electronic Energy | -3592.75272253 | Eh |
| One Electron Energy | -6376.53096175 | Eh |
| Two Electron Energy | 2783.77823922 | Eh |
| Potential Energy | -2414.80917156 | Eh |
| Kinetic Energy | 1204.70315477 | Eh |
| Virial Ratio | 2.00448481 | |
| Dispersion correction | -0.023797902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.57032 | -29.10489 | 1.46543 |
| y | 25.80659 | -26.19156 | -0.38497 |
| z | -5.06621 | 3.05957 | -2.00664 |
| μ [Debye] | 6.39114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10601678 | Eh |
| Final Single Point Energy | -1210.12981468 | |
| CPCM Dielectric | -0.02972057 | Eh |
| Nuclear Repulsion | 2382.64670575 | Eh |
| Dispersion correction | -0.023797902 | Eh |
Report data
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