GENERAL INFO
| Title: | Cyphenothrin_RR_CONF200_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420568 |
| 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 | 1.346929 |
| O1 | C15 | 1.422105 |
| O2 | C11 | 1.204992 |
| O3 | C23 | 1.369305 |
| O3 | C20 | 1.364148 |
| N4 | C17 | 1.148285 |
| C5 | C6 | 1.495668 |
| C5 | C7 | 1.520865 |
| C5 | C8 | 1.509383 |
| C5 | C9 | 1.509706 |
| C6 | H29 | 1.084470 |
| C6 | C10 | 1.475098 |
| C6 | C7 | 1.523275 |
| C7 | H30 | 1.084212 |
| C7 | C11 | 1.468637 |
| C8 | H32 | 1.091997 |
| C8 | H31 | 1.091993 |
| C8 | H33 | 1.087522 |
| C9 | H36 | 1.091663 |
| C9 | H34 | 1.091988 |
| C9 | H35 | 1.089170 |
| C10 | C12 | 1.337633 |
| C10 | H37 | 1.086280 |
| C12 | C13 | 1.498137 |
| C12 | C14 | 1.499548 |
| C13 | H40 | 1.093535 |
| C13 | H38 | 1.093159 |
| C13 | H39 | 1.088236 |
| C14 | H43 | 1.093455 |
| C14 | H42 | 1.090141 |
| C14 | H41 | 1.093553 |
| C15 | C17 | 1.464975 |
| C15 | H44 | 1.094619 |
| C15 | C16 | 1.509613 |
| C16 | C18 | 1.389785 |
| C16 | C19 | 1.387105 |
| C18 | C20 | 1.386580 |
| C18 | H45 | 1.084472 |
| C19 | H46 | 1.082402 |
| C19 | C21 | 1.387790 |
| C20 | C22 | 1.388824 |
| C21 | H47 | 1.081934 |
| C21 | C22 | 1.385116 |
| C22 | H48 | 1.082778 |
| C23 | C24 | 1.389663 |
| C23 | C25 | 1.387290 |
| C24 | C26 | 1.387290 |
| C24 | H49 | 1.082988 |
| C25 | C27 | 1.387456 |
| C25 | H50 | 1.082910 |
| C26 | C28 | 1.388274 |
| C26 | H51 | 1.082428 |
| C27 | H52 | 1.082397 |
| C27 | C28 | 1.387807 |
| C28 | H53 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03016751Eh |
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 | -1210.10812734 | Eh |
| Nuclear Repulsion | 2440.81665916 | Eh |
| Electronic Energy | -3650.92478650 | Eh |
| One Electron Energy | -6493.24690057 | Eh |
| Two Electron Energy | 2842.32211407 | Eh |
| Potential Energy | -2414.81904631 | Eh |
| Kinetic Energy | 1204.71091897 | Eh |
| Virial Ratio | 2.00448009 | |
| Dispersion correction | -0.024486057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.34638 | -23.75261 | 0.59377 |
| y | 29.49867 | -28.58181 | 0.91686 |
| z | -3.13513 | 2.19079 | -0.94435 |
| μ [Debye] | 3.67022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10812734 | Eh |
| Final Single Point Energy | -1210.13261339 | |
| CPCM Dielectric | -0.03016751 | Eh |
| Nuclear Repulsion | 2440.81665916 | Eh |
| Dispersion correction | -0.024486057 | Eh |
Report data
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