GENERAL INFO
| Title: | Cyphenothrin_RR_CONF321_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420519 |
| 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 | C15 | 1.420968 |
| O1 | C11 | 1.343386 |
| O2 | C11 | 1.205956 |
| O3 | C23 | 1.366773 |
| O3 | C20 | 1.368794 |
| N4 | C17 | 1.148293 |
| C5 | C6 | 1.496817 |
| C5 | C9 | 1.511616 |
| C5 | C7 | 1.516212 |
| C5 | C8 | 1.510806 |
| C6 | H29 | 1.084064 |
| C6 | C10 | 1.474332 |
| C6 | C7 | 1.530504 |
| C7 | C11 | 1.468350 |
| C7 | H30 | 1.084404 |
| C8 | H31 | 1.087020 |
| C8 | H33 | 1.091776 |
| C8 | H32 | 1.091868 |
| C9 | H35 | 1.091740 |
| C9 | H34 | 1.089363 |
| C9 | H36 | 1.091792 |
| C10 | H37 | 1.086032 |
| C10 | C12 | 1.338181 |
| C12 | C14 | 1.498871 |
| C12 | C13 | 1.500228 |
| C13 | H40 | 1.093109 |
| C13 | H39 | 1.090958 |
| C13 | H38 | 1.088106 |
| C14 | H41 | 1.090024 |
| C14 | H42 | 1.093555 |
| C14 | H43 | 1.093776 |
| C15 | H44 | 1.094504 |
| C15 | C16 | 1.510694 |
| C15 | C17 | 1.464167 |
| C16 | C18 | 1.391368 |
| C16 | C19 | 1.385486 |
| C18 | H45 | 1.084059 |
| C18 | C20 | 1.382296 |
| C19 | H46 | 1.082620 |
| C19 | C21 | 1.389088 |
| C20 | C22 | 1.389808 |
| C21 | C22 | 1.384595 |
| C21 | H47 | 1.081814 |
| C22 | H48 | 1.083052 |
| C23 | C25 | 1.389723 |
| C23 | C24 | 1.389813 |
| C24 | H49 | 1.082450 |
| C24 | C26 | 1.388799 |
| C25 | C27 | 1.386129 |
| C25 | H50 | 1.083042 |
| C26 | H51 | 1.082529 |
| C26 | C28 | 1.387420 |
| C27 | H52 | 1.082467 |
| C27 | C28 | 1.389200 |
| C28 | H53 | 1.081967 |
Solvation input
| CPCM Dielectric | -0.03129714Eh |
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 | -1210.10331722 | Eh |
| Nuclear Repulsion | 2600.61153320 | Eh |
| Electronic Energy | -3810.71485042 | Eh |
| One Electron Energy | -6812.18840705 | Eh |
| Two Electron Energy | 3001.47355663 | Eh |
| Potential Energy | -2414.81764098 | Eh |
| Kinetic Energy | 1204.71432376 | Eh |
| Virial Ratio | 2.00447325 | |
| Dispersion correction | -0.030619167 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.29513 | -27.77277 | 1.52237 |
| y | 6.16901 | -6.78324 | -0.61423 |
| z | -0.63973 | -0.34697 | -0.98670 |
| μ [Debye] | 4.86837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10331722 | Eh |
| Final Single Point Energy | -1210.13393639 | |
| CPCM Dielectric | -0.03129714 | Eh |
| Nuclear Repulsion | 2600.6115332 | Eh |
| Dispersion correction | -0.030619167 | Eh |
Report data
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