GENERAL INFO
| Title: | Cyphenothrin_RS_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413342 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423674 |
| O1 | C10 | 1.427423 |
| O2 | C13 | 1.340373 |
| O2 | C16 | 1.417514 |
| O3 | C13 | 1.205993 |
| O4 | C21 | 1.360848 |
| O4 | C24 | 1.372202 |
| N5 | C18 | 1.148842 |
| C6 | C7 | 1.489123 |
| C6 | H30 | 1.085541 |
| C6 | C9 | 1.497102 |
| C6 | C8 | 1.523600 |
| C7 | C12 | 1.511909 |
| C7 | C11 | 1.509693 |
| C7 | C8 | 1.523884 |
| C8 | H31 | 1.083641 |
| C8 | C13 | 1.468576 |
| C9 | C10 | 1.466540 |
| C9 | H32 | 1.089335 |
| C10 | C15 | 1.504765 |
| C10 | C14 | 1.504491 |
| C11 | H33 | 1.085769 |
| C11 | H35 | 1.091325 |
| C11 | H34 | 1.091802 |
| C12 | H38 | 1.090666 |
| C12 | H36 | 1.091853 |
| C12 | H37 | 1.091741 |
| C14 | H41 | 1.090128 |
| C14 | H39 | 1.090019 |
| C14 | H40 | 1.092351 |
| C15 | H44 | 1.089221 |
| C15 | H43 | 1.092081 |
| C15 | H42 | 1.091298 |
| C16 | H45 | 1.093755 |
| C16 | C18 | 1.468673 |
| C16 | C17 | 1.508160 |
| C17 | C20 | 1.386420 |
| C17 | C19 | 1.390942 |
| C19 | H46 | 1.083137 |
| C19 | C21 | 1.387112 |
| C20 | C22 | 1.388668 |
| C20 | H47 | 1.082552 |
| C21 | C23 | 1.391399 |
| C22 | C23 | 1.383083 |
| C22 | H48 | 1.081891 |
| C23 | H49 | 1.082690 |
| C24 | C26 | 1.386222 |
| C24 | C25 | 1.388814 |
| C25 | H50 | 1.083294 |
| C25 | C27 | 1.387118 |
| C26 | H51 | 1.082899 |
| C26 | C28 | 1.388857 |
| C27 | H52 | 1.082356 |
| C27 | C29 | 1.389272 |
| C28 | H53 | 1.082357 |
| C28 | C29 | 1.387256 |
| C29 | H54 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03615726Eh |
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 | -1285.32651622 | Eh |
| Nuclear Repulsion | 2857.30593252 | Eh |
| Electronic Energy | -4142.63244874 | Eh |
| One Electron Energy | -7428.05772459 | Eh |
| Two Electron Energy | 3285.42527585 | Eh |
| Potential Energy | -2565.01284936 | Eh |
| Kinetic Energy | 1279.68633314 | Eh |
| Virial Ratio | 2.00440747 | |
| Dispersion correction | -0.034392197 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.80675 | 10.16623 | 0.35948 |
| y | 13.39483 | -13.41184 | -0.01701 |
| z | 3.04566 | -0.96971 | 2.07594 |
| μ [Debye] | 5.35533 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32651622 | Eh |
| Final Single Point Energy | -1285.36090841 | |
| CPCM Dielectric | -0.03615726 | Eh |
| Nuclear Repulsion | 2857.30593252 | Eh |
| Dispersion correction | -0.034392197 | Eh |
Report data
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