GENERAL INFO
| Title: | Cyphenothrin_RR_CONF457_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413646 |
| 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 | 1.414942 |
| O1 | C11 | 1.349165 |
| O2 | C11 | 1.204081 |
| O3 | C20 | 1.359961 |
| O3 | C23 | 1.371702 |
| N4 | C17 | 1.148371 |
| C5 | C6 | 1.496549 |
| C5 | C9 | 1.510454 |
| C5 | C7 | 1.521224 |
| C5 | C8 | 1.509430 |
| C6 | C10 | 1.475053 |
| C6 | H29 | 1.084733 |
| C6 | C7 | 1.522372 |
| C7 | H30 | 1.084182 |
| C7 | C11 | 1.467865 |
| C8 | H31 | 1.092137 |
| C8 | H33 | 1.091968 |
| C8 | H32 | 1.087345 |
| C9 | H36 | 1.092108 |
| C9 | H34 | 1.089154 |
| C9 | H35 | 1.091819 |
| C10 | H37 | 1.086031 |
| C10 | C12 | 1.337373 |
| C12 | C13 | 1.498206 |
| C12 | C14 | 1.500010 |
| C13 | H38 | 1.093816 |
| C13 | H39 | 1.088602 |
| C13 | H40 | 1.093290 |
| C14 | H41 | 1.093463 |
| C14 | H43 | 1.090159 |
| C14 | H42 | 1.093427 |
| C15 | H44 | 1.095114 |
| C15 | C17 | 1.465238 |
| C15 | C16 | 1.514156 |
| C16 | C18 | 1.386350 |
| C16 | C19 | 1.388479 |
| C18 | H45 | 1.083275 |
| C18 | C20 | 1.390075 |
| C19 | C21 | 1.385766 |
| C19 | H46 | 1.082783 |
| C20 | C22 | 1.389965 |
| C21 | C22 | 1.387396 |
| C21 | H47 | 1.082038 |
| C22 | H48 | 1.082062 |
| C23 | C24 | 1.386032 |
| C23 | C25 | 1.388972 |
| C24 | H49 | 1.082888 |
| C24 | C26 | 1.388465 |
| C25 | C27 | 1.387078 |
| C25 | H50 | 1.083177 |
| C26 | C28 | 1.387503 |
| C26 | H51 | 1.082355 |
| C27 | H52 | 1.082392 |
| C27 | C28 | 1.389231 |
| C28 | H53 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03083060Eh |
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 | -1210.10726889 | Eh |
| Nuclear Repulsion | 2421.00560861 | Eh |
| Electronic Energy | -3631.11287750 | Eh |
| One Electron Energy | -6453.38826845 | Eh |
| Two Electron Energy | 2822.27539096 | Eh |
| Potential Energy | -2414.80359628 | Eh |
| Kinetic Energy | 1204.69632740 | Eh |
| Virial Ratio | 2.00449154 | |
| Dispersion correction | -0.024239978 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.76121 | -27.37448 | 1.38673 |
| y | 22.55262 | -22.84067 | -0.28805 |
| z | -4.38483 | 2.80332 | -1.58152 |
| μ [Debye] | 5.39628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10726889 | Eh |
| Final Single Point Energy | -1210.13150887 | |
| CPCM Dielectric | -0.0308306 | Eh |
| Nuclear Repulsion | 2421.00560861 | Eh |
| Dispersion correction | -0.024239978 | Eh |
Report data
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