GENERAL INFO
| Title: | Cyphenothrin_RR_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458569 |
| 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 | 1.421642 |
| O1 | C11 | 1.346477 |
| O2 | C11 | 1.204459 |
| O3 | C23 | 1.372973 |
| O3 | C20 | 1.361038 |
| N4 | C17 | 1.148098 |
| C5 | C7 | 1.522480 |
| C5 | C9 | 1.509198 |
| C5 | C8 | 1.508875 |
| C5 | C6 | 1.497759 |
| C6 | H29 | 1.084717 |
| C6 | C10 | 1.476225 |
| C6 | C7 | 1.517852 |
| C7 | H30 | 1.084427 |
| C7 | C11 | 1.468556 |
| C8 | H31 | 1.092538 |
| C8 | H33 | 1.091907 |
| C8 | H32 | 1.087763 |
| C9 | H36 | 1.089261 |
| C9 | H35 | 1.091999 |
| C9 | H34 | 1.092100 |
| C10 | H37 | 1.086308 |
| C10 | C12 | 1.337258 |
| C12 | C14 | 1.499764 |
| C12 | C13 | 1.498325 |
| C13 | H40 | 1.092956 |
| C13 | H38 | 1.093407 |
| C13 | H39 | 1.088116 |
| C14 | H41 | 1.093520 |
| C14 | H43 | 1.090123 |
| C14 | H42 | 1.093461 |
| C15 | C16 | 1.511248 |
| C15 | H44 | 1.094885 |
| C15 | C17 | 1.464805 |
| C16 | C19 | 1.385390 |
| C16 | C18 | 1.390786 |
| C18 | H45 | 1.083787 |
| C18 | C20 | 1.387183 |
| C19 | H46 | 1.082383 |
| C19 | C21 | 1.388867 |
| C20 | C22 | 1.391401 |
| C21 | H47 | 1.081975 |
| C21 | C22 | 1.383477 |
| C22 | H48 | 1.082802 |
| C23 | C24 | 1.385349 |
| C23 | C25 | 1.389166 |
| C24 | C26 | 1.388734 |
| C24 | H49 | 1.082839 |
| C25 | H50 | 1.083599 |
| C25 | C27 | 1.386479 |
| C26 | H51 | 1.082327 |
| C26 | C28 | 1.387456 |
| C27 | H52 | 1.082568 |
| C27 | C28 | 1.389335 |
| C28 | H53 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03140234Eh |
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 | -1210.10713611 | Eh |
| Nuclear Repulsion | 2516.59055903 | Eh |
| Electronic Energy | -3726.69769515 | Eh |
| One Electron Energy | -6644.37919566 | Eh |
| Two Electron Energy | 2917.68150052 | Eh |
| Potential Energy | -2414.81833378 | Eh |
| Kinetic Energy | 1204.71119767 | Eh |
| Virial Ratio | 2.00447903 | |
| Dispersion correction | -0.026827123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.06478 | -30.44875 | 1.61603 |
| y | 22.15240 | -21.55605 | 0.59634 |
| z | -6.06422 | 4.83809 | -1.22612 |
| μ [Debye] | 5.37431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10713611 | Eh |
| Final Single Point Energy | -1210.13396323 | |
| CPCM Dielectric | -0.03140234 | Eh |
| Nuclear Repulsion | 2516.59055903 | Eh |
| Dispersion correction | -0.026827123 | Eh |
Report data
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