GENERAL INFO
| Title: | Cypermethrin_zeta_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421092 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721970 |
| Cl2 | C14 | 1.722207 |
| O3 | C15 | 1.420862 |
| O3 | C13 | 1.339484 |
| O4 | C13 | 1.204471 |
| O5 | C23 | 1.369285 |
| O5 | C20 | 1.360951 |
| N6 | C17 | 1.148286 |
| C7 | C9 | 1.516344 |
| C7 | C8 | 1.498245 |
| C7 | C11 | 1.510534 |
| C7 | C10 | 1.509954 |
| C8 | C9 | 1.524636 |
| C8 | C12 | 1.467486 |
| C8 | H29 | 1.083163 |
| C9 | H30 | 1.084134 |
| C9 | C13 | 1.473673 |
| C10 | H32 | 1.091503 |
| C10 | H33 | 1.090889 |
| C10 | H31 | 1.086725 |
| C11 | H36 | 1.091413 |
| C11 | H35 | 1.089186 |
| C11 | H34 | 1.091054 |
| C12 | C14 | 1.327142 |
| C12 | H37 | 1.083265 |
| C15 | C16 | 1.511742 |
| C15 | C17 | 1.463359 |
| C15 | H38 | 1.094706 |
| C16 | C19 | 1.389921 |
| C16 | C18 | 1.386492 |
| C18 | H39 | 1.083139 |
| C18 | C20 | 1.390066 |
| C19 | H40 | 1.082857 |
| C19 | C21 | 1.385481 |
| C20 | C22 | 1.388694 |
| C21 | H41 | 1.081941 |
| C21 | C22 | 1.385939 |
| C22 | H42 | 1.082838 |
| C23 | C24 | 1.387978 |
| C23 | C25 | 1.389958 |
| C24 | C26 | 1.387336 |
| C24 | H43 | 1.083066 |
| C25 | H44 | 1.083174 |
| C25 | C27 | 1.387624 |
| C26 | H45 | 1.082519 |
| C26 | C28 | 1.387909 |
| C27 | H46 | 1.082475 |
| C27 | C28 | 1.388676 |
| C28 | H47 | 1.082092 |
Solvation input
| CPCM Dielectric | -0.03132436Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68359793 | Eh |
| Nuclear Repulsion | 2767.59774406 | Eh |
| Electronic Energy | -4818.28134199 | Eh |
| One Electron Energy | -8310.43121099 | Eh |
| Two Electron Energy | 3492.14986900 | Eh |
| Potential Energy | -4095.15589066 | Eh |
| Kinetic Energy | 2044.47229273 | Eh |
| Virial Ratio | 2.00303810 | |
| Dispersion correction | -0.024832879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.43550 | -5.80456 | -1.36906 |
| y | -1.66558 | 2.36541 | 0.69982 |
| z | 29.41214 | -28.38650 | 1.02564 |
| μ [Debye] | 4.69787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68359793 | Eh |
| Final Single Point Energy | -2050.70843081 | |
| CPCM Dielectric | -0.03132436 | Eh |
| Nuclear Repulsion | 2767.59774406 | Eh |
| Dispersion correction | -0.024832879 | Eh |
Report data
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