GENERAL INFO
| Title: | Cyphenothrin_RR_CONF583_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458739 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.340936 |
| O1 | C15 | 1.419417 |
| O2 | C11 | 1.205548 |
| O3 | C23 | 1.370711 |
| O3 | C20 | 1.361415 |
| N4 | C17 | 1.148865 |
| C5 | C8 | 1.509510 |
| C5 | C9 | 1.508943 |
| C5 | C6 | 1.501375 |
| C5 | C7 | 1.521786 |
| C6 | C10 | 1.477765 |
| C6 | H29 | 1.083585 |
| C6 | C7 | 1.512973 |
| C7 | C11 | 1.473834 |
| C7 | H30 | 1.085184 |
| C8 | H33 | 1.091950 |
| C8 | H31 | 1.092242 |
| C8 | H32 | 1.088905 |
| C9 | H35 | 1.089284 |
| C9 | H36 | 1.091779 |
| C9 | H34 | 1.092214 |
| C10 | C12 | 1.337065 |
| C10 | H37 | 1.086403 |
| C12 | C14 | 1.499082 |
| C12 | C13 | 1.498314 |
| C13 | H40 | 1.093327 |
| C13 | H38 | 1.088516 |
| C13 | H39 | 1.093365 |
| C14 | H41 | 1.090051 |
| C14 | H43 | 1.093523 |
| C14 | H42 | 1.093366 |
| C15 | H44 | 1.094025 |
| C15 | C16 | 1.507593 |
| C15 | C17 | 1.468855 |
| C16 | C19 | 1.385673 |
| C16 | C18 | 1.390933 |
| C18 | H45 | 1.083900 |
| C18 | C20 | 1.386532 |
| C19 | H46 | 1.082391 |
| C19 | C21 | 1.389212 |
| C20 | C22 | 1.391724 |
| C21 | C22 | 1.383352 |
| C21 | H47 | 1.081902 |
| C22 | H48 | 1.082859 |
| C23 | C24 | 1.389903 |
| C23 | C25 | 1.386710 |
| C24 | H49 | 1.083210 |
| C24 | C26 | 1.387099 |
| C25 | C27 | 1.388017 |
| C25 | H50 | 1.082933 |
| C26 | C28 | 1.389071 |
| C26 | H51 | 1.082699 |
| C27 | C28 | 1.387538 |
| C27 | H52 | 1.082370 |
| C28 | H53 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.03398991Eh |
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 | -1210.10511259 | Eh |
| Nuclear Repulsion | 2571.70222754 | Eh |
| Electronic Energy | -3781.80734013 | Eh |
| One Electron Energy | -6754.00455162 | Eh |
| Two Electron Energy | 2972.19721148 | Eh |
| Potential Energy | -2414.80661036 | Eh |
| Kinetic Energy | 1204.70149777 | Eh |
| Virial Ratio | 2.00448544 | |
| Dispersion correction | -0.028815981 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.24200 | -30.39342 | 1.84858 |
| y | 5.51504 | -6.76085 | -1.24581 |
| z | -5.77483 | 4.09000 | -1.68482 |
| μ [Debye] | 7.10247 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10511259 | Eh |
| Final Single Point Energy | -1210.13392857 | |
| CPCM Dielectric | -0.03398991 | Eh |
| Nuclear Repulsion | 2571.70222754 | Eh |
| Dispersion correction | -0.028815981 | Eh |
Report data
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