GENERAL INFO
| Title: | Cypermethrin_zeta_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458182 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721300 |
| Cl2 | C14 | 1.722906 |
| O3 | C15 | 1.421677 |
| O3 | C13 | 1.340012 |
| O4 | C13 | 1.204730 |
| O5 | C20 | 1.363349 |
| O5 | C23 | 1.367043 |
| N6 | C17 | 1.148390 |
| C7 | C8 | 1.498459 |
| C7 | C11 | 1.511287 |
| C7 | C9 | 1.512805 |
| C7 | C10 | 1.510905 |
| C8 | H29 | 1.083559 |
| C8 | C12 | 1.466803 |
| C8 | C9 | 1.528842 |
| C9 | C13 | 1.472642 |
| C9 | H30 | 1.084066 |
| C10 | H33 | 1.091656 |
| C10 | H32 | 1.091386 |
| C10 | H31 | 1.086732 |
| C11 | H35 | 1.091328 |
| C11 | H34 | 1.091441 |
| C11 | H36 | 1.089547 |
| C12 | H37 | 1.083503 |
| C12 | C14 | 1.327843 |
| C15 | C17 | 1.464243 |
| C15 | H38 | 1.094564 |
| C15 | C16 | 1.509768 |
| C16 | C18 | 1.390308 |
| C16 | C19 | 1.385949 |
| C18 | C20 | 1.384600 |
| C18 | H39 | 1.083990 |
| C19 | H40 | 1.082383 |
| C19 | C21 | 1.388657 |
| C20 | C22 | 1.391463 |
| C21 | C22 | 1.384918 |
| C21 | H41 | 1.081856 |
| C22 | H42 | 1.082716 |
| C23 | C25 | 1.388590 |
| C23 | C24 | 1.389641 |
| C24 | C26 | 1.387869 |
| C24 | H43 | 1.082361 |
| C25 | H44 | 1.083015 |
| C25 | C27 | 1.386687 |
| C26 | C28 | 1.388059 |
| C26 | H45 | 1.082481 |
| C27 | C28 | 1.388396 |
| C27 | H46 | 1.082438 |
| C28 | H47 | 1.081970 |
Solvation input
| CPCM Dielectric | -0.03205609Eh |
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 | -2050.68273724 | Eh |
| Nuclear Repulsion | 2891.87516757 | Eh |
| Electronic Energy | -4942.55790481 | Eh |
| One Electron Energy | -8559.26452811 | Eh |
| Two Electron Energy | 3616.70662330 | Eh |
| Potential Energy | -4095.15425760 | Eh |
| Kinetic Energy | 2044.47152036 | Eh |
| Virial Ratio | 2.00303805 | |
| Dispersion correction | -0.027097609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.46544 | -10.23014 | -0.76469 |
| y | 8.25745 | -7.72532 | 0.53213 |
| z | 1.50647 | -0.17238 | 1.33408 |
| μ [Debye] | 4.13594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68273724 | Eh |
| Final Single Point Energy | -2050.70983485 | |
| CPCM Dielectric | -0.03205609 | Eh |
| Nuclear Repulsion | 2891.87516757 | Eh |
| Dispersion correction | -0.027097609 | Eh |
Report data
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