GENERAL INFO
| Title: | Cyphenothrin_RR_CONF525_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413632 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.424357 |
| O1 | C11 | 1.341177 |
| O2 | C11 | 1.206281 |
| O3 | C20 | 1.358828 |
| O3 | C23 | 1.374209 |
| N4 | C17 | 1.148427 |
| C5 | C8 | 1.510533 |
| C5 | C9 | 1.510955 |
| C5 | C6 | 1.498575 |
| C5 | C7 | 1.518831 |
| C6 | H29 | 1.084444 |
| C6 | C10 | 1.476671 |
| C6 | C7 | 1.523427 |
| C7 | H30 | 1.084484 |
| C7 | C11 | 1.469564 |
| C8 | H33 | 1.091922 |
| C8 | H31 | 1.091895 |
| C8 | H32 | 1.087336 |
| C9 | H35 | 1.089197 |
| C9 | H36 | 1.091738 |
| C9 | H34 | 1.092001 |
| C10 | C12 | 1.337208 |
| C10 | H37 | 1.086322 |
| C12 | C13 | 1.497909 |
| C12 | C14 | 1.499310 |
| C13 | H40 | 1.093236 |
| C13 | H39 | 1.093497 |
| C13 | H38 | 1.088003 |
| C14 | H42 | 1.093531 |
| C14 | H41 | 1.093395 |
| C14 | H43 | 1.090082 |
| C15 | C17 | 1.464586 |
| C15 | H44 | 1.093852 |
| C15 | C16 | 1.508421 |
| C16 | C19 | 1.385186 |
| C16 | C18 | 1.392900 |
| C18 | H45 | 1.083723 |
| C18 | C20 | 1.386494 |
| C19 | H46 | 1.082110 |
| C19 | C21 | 1.389495 |
| C20 | C22 | 1.393320 |
| C21 | C22 | 1.382120 |
| C21 | H47 | 1.081919 |
| C22 | H48 | 1.082826 |
| C23 | C25 | 1.385515 |
| C23 | C24 | 1.387939 |
| C24 | C26 | 1.387391 |
| C24 | H49 | 1.083399 |
| C25 | H50 | 1.082836 |
| C25 | C27 | 1.388539 |
| C26 | C28 | 1.388944 |
| C26 | H51 | 1.082335 |
| C27 | H52 | 1.082268 |
| C27 | C28 | 1.387394 |
| C28 | H53 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.03065251Eh |
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 | -1210.10483647 | Eh |
| Nuclear Repulsion | 2548.32554322 | Eh |
| Electronic Energy | -3758.43037969 | Eh |
| One Electron Energy | -6707.68418269 | Eh |
| Two Electron Energy | 2949.25380300 | Eh |
| Potential Energy | -2414.81434012 | Eh |
| Kinetic Energy | 1204.70950365 | Eh |
| Virial Ratio | 2.00447853 | |
| Dispersion correction | -0.027380725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.89852 | -29.27021 | 1.62831 |
| y | 12.56512 | -12.67096 | -0.10584 |
| z | -2.42200 | 1.81162 | -0.61039 |
| μ [Debye] | 4.42826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10483647 | Eh |
| Final Single Point Energy | -1210.1322172 | |
| CPCM Dielectric | -0.03065251 | Eh |
| Nuclear Repulsion | 2548.32554322 | Eh |
| Dispersion correction | -0.027380725 | Eh |
Report data
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