GENERAL INFO
| Title: | Cyphenothrin_RR_CONF514_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420452 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.343139 |
| O1 | C15 | 1.418696 |
| O2 | C11 | 1.205955 |
| O3 | C23 | 1.369644 |
| O3 | C20 | 1.363538 |
| N4 | C17 | 1.148394 |
| C5 | C9 | 1.511680 |
| C5 | C6 | 1.495086 |
| C5 | C7 | 1.517223 |
| C5 | C8 | 1.511253 |
| C6 | H29 | 1.083879 |
| C6 | C7 | 1.532153 |
| C6 | C10 | 1.473730 |
| C7 | H30 | 1.084224 |
| C7 | C11 | 1.467989 |
| C8 | H33 | 1.091763 |
| C8 | H31 | 1.087014 |
| C8 | H32 | 1.091950 |
| C9 | H34 | 1.091808 |
| C9 | H35 | 1.089345 |
| C9 | H36 | 1.091683 |
| C10 | H37 | 1.085870 |
| C10 | C12 | 1.338064 |
| C12 | C14 | 1.499622 |
| C12 | C13 | 1.498735 |
| C13 | H39 | 1.087225 |
| C13 | H38 | 1.091857 |
| C13 | H40 | 1.092460 |
| C14 | H43 | 1.090055 |
| C14 | H42 | 1.093525 |
| C14 | H41 | 1.093416 |
| C15 | C16 | 1.511213 |
| C15 | H44 | 1.094585 |
| C15 | C17 | 1.464505 |
| C16 | C18 | 1.389503 |
| C16 | C19 | 1.385788 |
| C18 | H45 | 1.083919 |
| C18 | C20 | 1.385233 |
| C19 | C21 | 1.388228 |
| C19 | H46 | 1.082504 |
| C20 | C22 | 1.391310 |
| C21 | C22 | 1.385321 |
| C21 | H47 | 1.081895 |
| C22 | H48 | 1.082646 |
| C23 | C25 | 1.389404 |
| C23 | C24 | 1.387048 |
| C24 | C26 | 1.387794 |
| C24 | H49 | 1.082904 |
| C25 | C27 | 1.387202 |
| C25 | H50 | 1.083055 |
| C26 | C28 | 1.387748 |
| C26 | H51 | 1.082408 |
| C27 | C28 | 1.388671 |
| C27 | H52 | 1.082367 |
| C28 | H53 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.03201790Eh |
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 | -1210.10387118 | Eh |
| Nuclear Repulsion | 2518.03772377 | Eh |
| Electronic Energy | -3728.14159494 | Eh |
| One Electron Energy | -6647.29373344 | Eh |
| Two Electron Energy | 2919.15213850 | Eh |
| Potential Energy | -2414.82170455 | Eh |
| Kinetic Energy | 1204.71783337 | Eh |
| Virial Ratio | 2.00447079 | |
| Dispersion correction | -0.027204034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.51535 | -24.39575 | 1.11960 |
| y | 10.09347 | -10.83981 | -0.74633 |
| z | -0.16797 | -0.59374 | -0.76171 |
| μ [Debye] | 3.93011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10387118 | Eh |
| Final Single Point Energy | -1210.13107521 | |
| CPCM Dielectric | -0.0320179 | Eh |
| Nuclear Repulsion | 2518.03772377 | Eh |
| Dispersion correction | -0.027204034 | Eh |
Report data
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