GENERAL INFO
| Title: | Cyphenothrin_RR_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420567 |
| 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 | C11 | 1.347372 |
| O1 | C15 | 1.417844 |
| O2 | C11 | 1.203859 |
| O3 | C20 | 1.362565 |
| O3 | C23 | 1.369813 |
| N4 | C17 | 1.148402 |
| C5 | C6 | 1.500867 |
| C5 | C9 | 1.508799 |
| C5 | C7 | 1.523544 |
| C5 | C8 | 1.509336 |
| C6 | H29 | 1.085269 |
| C6 | C10 | 1.476023 |
| C6 | C7 | 1.511732 |
| C7 | H30 | 1.084732 |
| C7 | C11 | 1.469575 |
| C8 | H32 | 1.092506 |
| C8 | H31 | 1.091819 |
| C8 | H33 | 1.088194 |
| C9 | H36 | 1.089087 |
| C9 | H35 | 1.092088 |
| C9 | H34 | 1.091777 |
| C10 | H37 | 1.085902 |
| C10 | C12 | 1.336023 |
| C12 | C13 | 1.505240 |
| C12 | C14 | 1.497922 |
| C13 | H38 | 1.093125 |
| C13 | H39 | 1.090401 |
| C13 | H40 | 1.090612 |
| C14 | H41 | 1.093434 |
| C14 | H42 | 1.093656 |
| C14 | H43 | 1.090211 |
| C15 | C17 | 1.464286 |
| C15 | C16 | 1.513940 |
| C15 | H44 | 1.095041 |
| C16 | C18 | 1.388104 |
| C16 | C19 | 1.386843 |
| C18 | H45 | 1.083626 |
| C18 | C20 | 1.386973 |
| C19 | C21 | 1.387510 |
| C19 | H46 | 1.082542 |
| C20 | C22 | 1.390488 |
| C21 | C22 | 1.385804 |
| C21 | H47 | 1.082008 |
| C22 | H48 | 1.082392 |
| C23 | C24 | 1.386786 |
| C23 | C25 | 1.389287 |
| C24 | H49 | 1.082952 |
| C24 | C26 | 1.387976 |
| C25 | C27 | 1.386984 |
| C25 | H50 | 1.083070 |
| C26 | C28 | 1.387673 |
| C26 | H51 | 1.082370 |
| C27 | H52 | 1.082389 |
| C27 | C28 | 1.388819 |
| C28 | H53 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03079135Eh |
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 | -1210.10567476 | Eh |
| Nuclear Repulsion | 2453.18375038 | Eh |
| Electronic Energy | -3663.28942514 | Eh |
| One Electron Energy | -6517.83308909 | Eh |
| Two Electron Energy | 2854.54366395 | Eh |
| Potential Energy | -2414.81889070 | Eh |
| Kinetic Energy | 1204.71321594 | Eh |
| Virial Ratio | 2.00447613 | |
| Dispersion correction | -0.025767381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.95393 | -28.67847 | 1.27546 |
| y | 18.19381 | -18.56040 | -0.36659 |
| z | -3.95107 | 2.71729 | -1.23378 |
| μ [Debye] | 4.60578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10567476 | Eh |
| Final Single Point Energy | -1210.13144214 | |
| CPCM Dielectric | -0.03079135 | Eh |
| Nuclear Repulsion | 2453.18375038 | Eh |
| Dispersion correction | -0.025767381 | Eh |
Report data
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