GENERAL INFO
| Title: | Cyphenothrin_RS_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459012 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.427720 |
| O1 | C9 | 1.424303 |
| O2 | C13 | 1.347961 |
| O2 | C16 | 1.420443 |
| O3 | C13 | 1.204328 |
| O4 | C24 | 1.369375 |
| O4 | C21 | 1.363653 |
| N5 | C18 | 1.148473 |
| C6 | C7 | 1.488750 |
| C6 | C9 | 1.496788 |
| C6 | H30 | 1.085620 |
| C6 | C8 | 1.521704 |
| C7 | C11 | 1.508310 |
| C7 | C8 | 1.522311 |
| C7 | C12 | 1.510125 |
| C8 | C13 | 1.467766 |
| C8 | H31 | 1.083481 |
| C9 | C10 | 1.464280 |
| C9 | H32 | 1.089653 |
| C10 | C15 | 1.504589 |
| C10 | C14 | 1.505160 |
| C11 | H34 | 1.087120 |
| C11 | H35 | 1.091687 |
| C11 | H33 | 1.091516 |
| C12 | H38 | 1.090663 |
| C12 | H37 | 1.091559 |
| C12 | H36 | 1.091779 |
| C14 | H39 | 1.091935 |
| C14 | H40 | 1.090173 |
| C14 | H41 | 1.090716 |
| C15 | H43 | 1.092285 |
| C15 | H44 | 1.089637 |
| C15 | H42 | 1.091105 |
| C16 | C18 | 1.464690 |
| C16 | H45 | 1.094355 |
| C16 | C17 | 1.511270 |
| C17 | C19 | 1.386469 |
| C17 | C20 | 1.391547 |
| C19 | H46 | 1.083828 |
| C19 | C21 | 1.391150 |
| C20 | C22 | 1.384473 |
| C20 | H47 | 1.082803 |
| C21 | C23 | 1.386493 |
| C22 | C23 | 1.387307 |
| C22 | H48 | 1.081977 |
| C23 | H49 | 1.082723 |
| C24 | C25 | 1.388857 |
| C24 | C26 | 1.386954 |
| C25 | C27 | 1.387153 |
| C25 | H50 | 1.083274 |
| C26 | C28 | 1.387773 |
| C26 | H51 | 1.082900 |
| C27 | C29 | 1.388617 |
| C27 | H52 | 1.082735 |
| C28 | H53 | 1.082424 |
| C28 | C29 | 1.387830 |
| C29 | H54 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03448988Eh |
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 | -1285.32751095 | Eh |
| Nuclear Repulsion | 2778.64456263 | Eh |
| Electronic Energy | -4063.97207358 | Eh |
| One Electron Energy | -7270.78451672 | Eh |
| Two Electron Energy | 3206.81244315 | Eh |
| Potential Energy | -2565.00854192 | Eh |
| Kinetic Energy | 1279.68103097 | Eh |
| Virial Ratio | 2.00441241 | |
| Dispersion correction | -0.031842251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.51971 | 15.23714 | -0.28258 |
| y | 18.40137 | -17.45369 | 0.94769 |
| z | -3.16725 | 2.90355 | -0.26370 |
| μ [Debye] | 2.60146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32751095 | Eh |
| Final Single Point Energy | -1285.3593532 | |
| CPCM Dielectric | -0.03448988 | Eh |
| Nuclear Repulsion | 2778.64456263 | Eh |
| Dispersion correction | -0.031842251 | Eh |
Report data
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