GENERAL INFO
| Title: | Cyphenothrin_RR_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420559 |
| 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 | 1.351016 |
| O1 | C15 | 1.417333 |
| O2 | C11 | 1.204548 |
| O3 | C23 | 1.371165 |
| O3 | C20 | 1.362359 |
| N4 | C17 | 1.148642 |
| C5 | C7 | 1.521759 |
| C5 | C6 | 1.486614 |
| C5 | C9 | 1.510089 |
| C5 | C8 | 1.509132 |
| C6 | C7 | 1.528993 |
| C6 | C10 | 1.483774 |
| C6 | H29 | 1.087040 |
| C7 | H30 | 1.083615 |
| C7 | C11 | 1.464519 |
| C8 | H33 | 1.091685 |
| C8 | H31 | 1.087377 |
| C8 | H32 | 1.091900 |
| C9 | H36 | 1.089912 |
| C9 | H34 | 1.091613 |
| C9 | H35 | 1.091972 |
| C10 | C12 | 1.336103 |
| C10 | H37 | 1.086201 |
| C12 | C13 | 1.497327 |
| C12 | C14 | 1.497727 |
| C13 | H40 | 1.088924 |
| C13 | H39 | 1.093606 |
| C13 | H38 | 1.092978 |
| C14 | H43 | 1.093200 |
| C14 | H42 | 1.093371 |
| C14 | H41 | 1.090009 |
| C15 | C16 | 1.515156 |
| C15 | C17 | 1.468028 |
| C15 | H44 | 1.093713 |
| C16 | C19 | 1.387317 |
| C16 | C18 | 1.389267 |
| C18 | H45 | 1.083627 |
| C18 | C20 | 1.386778 |
| C19 | C21 | 1.387678 |
| C19 | H46 | 1.082278 |
| C20 | C22 | 1.390017 |
| C21 | C22 | 1.385566 |
| C21 | H47 | 1.082010 |
| C22 | H48 | 1.082339 |
| C23 | C25 | 1.388935 |
| C23 | C24 | 1.385883 |
| C24 | C26 | 1.388284 |
| C24 | H49 | 1.083046 |
| C25 | C27 | 1.386792 |
| C25 | H50 | 1.083098 |
| C26 | H51 | 1.082259 |
| C26 | C28 | 1.387489 |
| C27 | H52 | 1.082380 |
| C27 | C28 | 1.389016 |
| C28 | H53 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03130665Eh |
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 | -1210.10448455 | Eh |
| Nuclear Repulsion | 2521.38772182 | Eh |
| Electronic Energy | -3731.49220637 | Eh |
| One Electron Energy | -6654.54734649 | Eh |
| Two Electron Energy | 2923.05514012 | Eh |
| Potential Energy | -2414.82127217 | Eh |
| Kinetic Energy | 1204.71678761 | Eh |
| Virial Ratio | 2.00447217 | |
| Dispersion correction | -0.027714407 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.71219 | -23.74097 | 1.97121 |
| y | 9.22170 | -10.85269 | -1.63099 |
| z | 5.48114 | -6.42349 | -0.94235 |
| μ [Debye] | 6.93022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10448455 | Eh |
| Final Single Point Energy | -1210.13219896 | |
| CPCM Dielectric | -0.03130665 | Eh |
| Nuclear Repulsion | 2521.38772182 | Eh |
| Dispersion correction | -0.027714407 | Eh |
Report data
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