GENERAL INFO
| Title: | Cyphenothrin_RS_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458996 |
| 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 | C9 | 1.424412 |
| O1 | C10 | 1.427906 |
| O2 | C13 | 1.345925 |
| O2 | C16 | 1.424357 |
| O3 | C13 | 1.205328 |
| O4 | C21 | 1.361683 |
| O4 | C24 | 1.369349 |
| N5 | C18 | 1.148156 |
| C6 | H30 | 1.085294 |
| C6 | C9 | 1.496451 |
| C6 | C8 | 1.525027 |
| C6 | C7 | 1.487756 |
| C7 | C8 | 1.522249 |
| C7 | C12 | 1.510779 |
| C7 | C11 | 1.508046 |
| C8 | C13 | 1.468045 |
| C8 | H31 | 1.083488 |
| C9 | C10 | 1.464373 |
| C9 | H32 | 1.088567 |
| C10 | C14 | 1.504873 |
| C10 | C15 | 1.504299 |
| C11 | H34 | 1.086061 |
| C11 | H33 | 1.091454 |
| C11 | H35 | 1.091539 |
| C12 | H36 | 1.091862 |
| C12 | H37 | 1.091586 |
| C12 | H38 | 1.090650 |
| C14 | H39 | 1.091859 |
| C14 | H40 | 1.091028 |
| C14 | H41 | 1.090411 |
| C15 | H44 | 1.089357 |
| C15 | H42 | 1.091061 |
| C15 | H43 | 1.092076 |
| C16 | C17 | 1.510273 |
| C16 | C18 | 1.464335 |
| C16 | H45 | 1.094111 |
| C17 | C19 | 1.390947 |
| C17 | C20 | 1.387215 |
| C19 | C21 | 1.387572 |
| C19 | H46 | 1.084139 |
| C20 | H47 | 1.082067 |
| C20 | C22 | 1.387985 |
| C21 | C23 | 1.390299 |
| C22 | C23 | 1.384405 |
| C22 | H48 | 1.082019 |
| C23 | H49 | 1.082837 |
| C24 | C25 | 1.387634 |
| C24 | C26 | 1.389810 |
| C25 | H50 | 1.083114 |
| C25 | C27 | 1.387694 |
| C26 | H51 | 1.082998 |
| C26 | C28 | 1.387432 |
| C27 | H52 | 1.082541 |
| C27 | C29 | 1.387955 |
| C28 | H53 | 1.082462 |
| C28 | C29 | 1.388694 |
| C29 | H54 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03366479Eh |
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 | -1285.32851955 | Eh |
| Nuclear Repulsion | 2763.89952950 | Eh |
| Electronic Energy | -4049.22804905 | Eh |
| One Electron Energy | -7241.80854999 | Eh |
| Two Electron Energy | 3192.58050094 | Eh |
| Potential Energy | -2565.00735806 | Eh |
| Kinetic Energy | 1279.67883851 | Eh |
| Virial Ratio | 2.00441492 | |
| Dispersion correction | -0.030952604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.82228 | 17.50242 | -0.31986 |
| y | 9.16294 | -8.98530 | 0.17764 |
| z | -8.07914 | 8.09065 | 0.01151 |
| μ [Debye] | 0.93045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32851955 | Eh |
| Final Single Point Energy | -1285.35947215 | |
| CPCM Dielectric | -0.03366479 | Eh |
| Nuclear Repulsion | 2763.8995295 | Eh |
| Dispersion correction | -0.030952604 | Eh |
Report data
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