GENERAL INFO
| Title: | Cyphenothrin_RS_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420179 |
| 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 | 1.424866 |
| O1 | C10 | 1.428374 |
| O2 | C13 | 1.347952 |
| O2 | C16 | 1.425684 |
| O3 | C13 | 1.205137 |
| O4 | C24 | 1.370644 |
| O4 | C21 | 1.359351 |
| N5 | C18 | 1.148287 |
| C6 | C7 | 1.488490 |
| C6 | C9 | 1.496197 |
| C6 | H30 | 1.085605 |
| C6 | C8 | 1.520956 |
| C7 | C11 | 1.508441 |
| C7 | C12 | 1.510178 |
| C7 | C8 | 1.525304 |
| C8 | C13 | 1.467499 |
| C8 | H31 | 1.083461 |
| C9 | H32 | 1.088426 |
| C9 | C10 | 1.463521 |
| C10 | C15 | 1.504943 |
| C10 | C14 | 1.504661 |
| C11 | H34 | 1.087087 |
| C11 | H35 | 1.092148 |
| C11 | H33 | 1.091850 |
| C12 | H38 | 1.090828 |
| C12 | H37 | 1.091863 |
| C12 | H36 | 1.092131 |
| C14 | H40 | 1.090804 |
| C14 | H39 | 1.091506 |
| C14 | H41 | 1.090631 |
| C15 | H43 | 1.091198 |
| C15 | H42 | 1.089417 |
| C15 | H44 | 1.092202 |
| C16 | C18 | 1.464069 |
| C16 | H45 | 1.093928 |
| C16 | C17 | 1.509187 |
| C17 | C20 | 1.386989 |
| C17 | C19 | 1.392573 |
| C19 | H46 | 1.082605 |
| C19 | C21 | 1.387722 |
| C20 | H47 | 1.082687 |
| C20 | C22 | 1.389002 |
| C21 | C23 | 1.391578 |
| C22 | C23 | 1.382716 |
| C22 | H48 | 1.081910 |
| C23 | H49 | 1.082948 |
| C24 | C26 | 1.387343 |
| C24 | C25 | 1.389592 |
| C25 | H50 | 1.083259 |
| C25 | C27 | 1.387131 |
| C26 | C28 | 1.388220 |
| C26 | H51 | 1.082890 |
| C27 | H52 | 1.082461 |
| C27 | C29 | 1.389325 |
| C28 | H53 | 1.082520 |
| C28 | C29 | 1.387613 |
| C29 | H54 | 1.082097 |
Solvation input
| CPCM Dielectric | -0.03280035Eh |
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 | -1285.32814926 | Eh |
| Nuclear Repulsion | 2780.58574192 | Eh |
| Electronic Energy | -4065.91389118 | Eh |
| One Electron Energy | -7274.78243791 | Eh |
| Two Electron Energy | 3208.86854674 | Eh |
| Potential Energy | -2564.99074504 | Eh |
| Kinetic Energy | 1279.66259579 | Eh |
| Virial Ratio | 2.00442738 | |
| Dispersion correction | -0.031415766 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.01376 | 13.40641 | 0.39265 |
| y | 18.18963 | -17.70090 | 0.48873 |
| z | -1.06044 | 0.52035 | -0.54009 |
| μ [Debye] | 2.10328 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32814926 | Eh |
| Final Single Point Energy | -1285.35956502 | |
| CPCM Dielectric | -0.03280035 | Eh |
| Nuclear Repulsion | 2780.58574192 | Eh |
| Dispersion correction | -0.031415766 | Eh |
Report data
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