GENERAL INFO
| Title: | Cyphenothrin_RS_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459016 |
| 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 | 1.428083 |
| O1 | C9 | 1.423983 |
| O2 | C13 | 1.348667 |
| O2 | C16 | 1.417579 |
| O3 | C13 | 1.204798 |
| O4 | C21 | 1.364088 |
| O4 | C24 | 1.369613 |
| N5 | C18 | 1.148699 |
| C6 | C7 | 1.487729 |
| C6 | C9 | 1.496218 |
| C6 | C8 | 1.524464 |
| C6 | H30 | 1.085326 |
| C7 | C11 | 1.508129 |
| C7 | C8 | 1.522930 |
| C7 | C12 | 1.510655 |
| C8 | H31 | 1.083491 |
| C8 | C13 | 1.465852 |
| C9 | C10 | 1.464643 |
| C9 | H32 | 1.088427 |
| C10 | C14 | 1.504437 |
| C10 | C15 | 1.504976 |
| C11 | H34 | 1.091953 |
| C11 | H33 | 1.091529 |
| C11 | H35 | 1.086223 |
| C12 | H36 | 1.091799 |
| C12 | H38 | 1.090793 |
| C12 | H37 | 1.091825 |
| C14 | H40 | 1.091238 |
| C14 | H41 | 1.090575 |
| C14 | H39 | 1.092110 |
| C15 | H44 | 1.091131 |
| C15 | H43 | 1.089343 |
| C15 | H42 | 1.092233 |
| C16 | C17 | 1.514258 |
| C16 | H45 | 1.093445 |
| C16 | C18 | 1.468534 |
| C17 | C19 | 1.390407 |
| C17 | C20 | 1.387248 |
| C19 | C21 | 1.387505 |
| C19 | H46 | 1.083604 |
| C20 | C22 | 1.387697 |
| C20 | H47 | 1.082244 |
| C21 | C23 | 1.388496 |
| C22 | H48 | 1.082027 |
| C22 | C23 | 1.384258 |
| C23 | H49 | 1.082640 |
| C24 | C25 | 1.390238 |
| C24 | C26 | 1.387635 |
| C25 | C27 | 1.387167 |
| C25 | H50 | 1.083422 |
| C26 | H51 | 1.083166 |
| C26 | C28 | 1.387736 |
| C27 | H52 | 1.082946 |
| C27 | C29 | 1.388924 |
| C28 | H53 | 1.082608 |
| C28 | C29 | 1.387866 |
| C29 | H54 | 1.082048 |
Solvation input
| CPCM Dielectric | -0.03581026Eh |
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 | -1285.32673805 | Eh |
| Nuclear Repulsion | 2792.38674534 | Eh |
| Electronic Energy | -4077.71348339 | Eh |
| One Electron Energy | -7298.84701367 | Eh |
| Two Electron Energy | 3221.13353028 | Eh |
| Potential Energy | -2565.00622540 | Eh |
| Kinetic Energy | 1279.67948735 | Eh |
| Virial Ratio | 2.00441302 | |
| Dispersion correction | -0.031505942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.54336 | 15.28031 | 1.73695 |
| y | 16.01479 | -15.10407 | 0.91072 |
| z | -0.26445 | 2.02034 | 1.75589 |
| μ [Debye] | 6.69103 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32673805 | Eh |
| Final Single Point Energy | -1285.35824399 | |
| CPCM Dielectric | -0.03581026 | Eh |
| Nuclear Repulsion | 2792.38674534 | Eh |
| Dispersion correction | -0.031505942 | Eh |
Report data
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