GENERAL INFO
| Title: | Cyphenothrin_RS_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/459013 |
| 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 | 1.424009 |
| O1 | C10 | 1.428436 |
| O2 | C13 | 1.345629 |
| O2 | C16 | 1.425918 |
| O3 | C13 | 1.205379 |
| O4 | C21 | 1.362314 |
| O4 | C24 | 1.368114 |
| N5 | C18 | 1.148373 |
| C6 | C9 | 1.496597 |
| C6 | H30 | 1.085470 |
| C6 | C7 | 1.488125 |
| C6 | C8 | 1.523698 |
| C7 | C12 | 1.510845 |
| C7 | C11 | 1.508518 |
| C7 | C8 | 1.522670 |
| C8 | C13 | 1.467366 |
| C8 | H31 | 1.083499 |
| C9 | H32 | 1.088753 |
| C9 | C10 | 1.464679 |
| C10 | C15 | 1.505313 |
| C10 | C14 | 1.504969 |
| C11 | H33 | 1.091683 |
| C11 | H35 | 1.086403 |
| C11 | H34 | 1.091569 |
| C12 | H36 | 1.091835 |
| C12 | H37 | 1.091624 |
| C12 | H38 | 1.090711 |
| C14 | H40 | 1.091793 |
| C14 | H41 | 1.090913 |
| C14 | H39 | 1.090710 |
| C15 | H43 | 1.091503 |
| C15 | H42 | 1.089478 |
| C15 | H44 | 1.092282 |
| C16 | C18 | 1.464056 |
| C16 | H45 | 1.094030 |
| C16 | C17 | 1.509183 |
| C17 | C19 | 1.387021 |
| C17 | C20 | 1.390587 |
| C19 | C21 | 1.388855 |
| C19 | H46 | 1.083012 |
| C20 | C22 | 1.385417 |
| C20 | H47 | 1.083344 |
| C21 | C23 | 1.388771 |
| C22 | C23 | 1.387514 |
| C22 | H48 | 1.082023 |
| C23 | H49 | 1.082515 |
| C24 | C25 | 1.388261 |
| C24 | C26 | 1.389824 |
| C25 | H50 | 1.083017 |
| C25 | C27 | 1.387056 |
| C26 | H51 | 1.082610 |
| C26 | C28 | 1.387703 |
| C27 | H52 | 1.082466 |
| C27 | C29 | 1.388192 |
| C28 | C29 | 1.388196 |
| C28 | H53 | 1.082575 |
| C29 | H54 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03345651Eh |
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 | -1285.32818867 | Eh |
| Nuclear Repulsion | 2775.27787431 | Eh |
| Electronic Energy | -4060.60606298 | Eh |
| One Electron Energy | -7264.13257098 | Eh |
| Two Electron Energy | 3203.52650800 | Eh |
| Potential Energy | -2565.00462753 | Eh |
| Kinetic Energy | 1279.67643886 | Eh |
| Virial Ratio | 2.00441655 | |
| Dispersion correction | -0.032333663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.93028 | 12.16864 | 0.23836 |
| y | 17.78213 | -16.99475 | 0.78739 |
| z | -5.44142 | 4.65386 | -0.78756 |
| μ [Debye] | 2.89480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32818867 | Eh |
| Final Single Point Energy | -1285.36052233 | |
| CPCM Dielectric | -0.03345651 | Eh |
| Nuclear Repulsion | 2775.27787431 | Eh |
| Dispersion correction | -0.032333663 | Eh |
Report data
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