GENERAL INFO
| Title: | Cypermethrin_zeta_CONF326_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421036 |
| 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 | 1.719336 |
| Cl2 | C14 | 1.719788 |
| O3 | C13 | 1.346448 |
| O3 | C15 | 1.420646 |
| O4 | C13 | 1.203848 |
| O5 | C20 | 1.360730 |
| O5 | C23 | 1.370603 |
| N6 | C17 | 1.148691 |
| C7 | C8 | 1.489065 |
| C7 | C11 | 1.508748 |
| C7 | C9 | 1.523906 |
| C7 | C10 | 1.507528 |
| C8 | C12 | 1.479225 |
| C8 | H29 | 1.087440 |
| C8 | C9 | 1.510199 |
| C9 | H30 | 1.084286 |
| C9 | C13 | 1.471257 |
| C10 | H33 | 1.091620 |
| C10 | H32 | 1.091563 |
| C10 | H31 | 1.088468 |
| C11 | H34 | 1.091184 |
| C11 | H36 | 1.091875 |
| C11 | H35 | 1.090695 |
| C12 | C14 | 1.325339 |
| C12 | H37 | 1.084116 |
| C15 | C17 | 1.467932 |
| C15 | H38 | 1.092891 |
| C15 | C16 | 1.506689 |
| C16 | C19 | 1.386344 |
| C16 | C18 | 1.392072 |
| C18 | C20 | 1.387652 |
| C18 | H39 | 1.083729 |
| C19 | H40 | 1.082497 |
| C19 | C21 | 1.388467 |
| C20 | C22 | 1.391760 |
| C21 | H41 | 1.081840 |
| C21 | C22 | 1.382463 |
| C22 | H42 | 1.082776 |
| C23 | C25 | 1.386625 |
| C23 | C24 | 1.389249 |
| C24 | H43 | 1.083128 |
| C24 | C26 | 1.387108 |
| C25 | H44 | 1.082833 |
| C25 | C27 | 1.387889 |
| C26 | H45 | 1.082312 |
| C26 | C28 | 1.388876 |
| C27 | H46 | 1.082389 |
| C27 | C28 | 1.387588 |
| C28 | H47 | 1.082055 |
Solvation input
| CPCM Dielectric | -0.03041785Eh |
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 | -2050.68458586 | Eh |
| Nuclear Repulsion | 2741.67958137 | Eh |
| Electronic Energy | -4792.36416722 | Eh |
| One Electron Energy | -8259.29758670 | Eh |
| Two Electron Energy | 3466.93341948 | Eh |
| Potential Energy | -4095.16199863 | Eh |
| Kinetic Energy | 2044.47741277 | Eh |
| Virial Ratio | 2.00303607 | |
| Dispersion correction | -0.023562023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.00546 | -13.89226 | 0.11320 |
| y | -9.32347 | 9.64375 | 0.32028 |
| z | 26.38609 | -23.70228 | 2.68381 |
| μ [Debye] | 6.87612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68458586 | Eh |
| Final Single Point Energy | -2050.70814788 | |
| CPCM Dielectric | -0.03041785 | Eh |
| Nuclear Repulsion | 2741.67958137 | Eh |
| Dispersion correction | -0.023562023 | Eh |
Report data
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