GENERAL INFO
| Title: | Cypermethrin_zeta_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421113 |
| 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 | 1.721484 |
| Cl2 | C14 | 1.722781 |
| O3 | C13 | 1.343829 |
| O3 | C15 | 1.420271 |
| O4 | C13 | 1.202990 |
| O5 | C23 | 1.369355 |
| O5 | C20 | 1.361412 |
| N6 | C17 | 1.148661 |
| C7 | C11 | 1.509163 |
| C7 | C9 | 1.517395 |
| C7 | C8 | 1.502788 |
| C7 | C10 | 1.508620 |
| C8 | C12 | 1.468223 |
| C8 | H29 | 1.084229 |
| C8 | C9 | 1.513370 |
| C9 | H30 | 1.084333 |
| C9 | C13 | 1.472600 |
| C10 | H31 | 1.092027 |
| C10 | H32 | 1.091615 |
| C10 | H33 | 1.088116 |
| C11 | H34 | 1.091658 |
| C11 | H36 | 1.089281 |
| C11 | H35 | 1.091526 |
| C12 | C14 | 1.326929 |
| C12 | H37 | 1.083625 |
| C15 | C16 | 1.510876 |
| C15 | C17 | 1.464809 |
| C15 | H38 | 1.095331 |
| C16 | C18 | 1.384581 |
| C16 | C19 | 1.390351 |
| C18 | H39 | 1.083489 |
| C18 | C20 | 1.388941 |
| C19 | H40 | 1.082758 |
| C19 | C21 | 1.385717 |
| C20 | C22 | 1.388921 |
| C21 | C22 | 1.388039 |
| C21 | H41 | 1.082084 |
| C22 | H42 | 1.082525 |
| C23 | C24 | 1.387258 |
| C23 | C25 | 1.389463 |
| C24 | H43 | 1.082886 |
| C24 | C26 | 1.387628 |
| C25 | H44 | 1.082961 |
| C25 | C27 | 1.387491 |
| C26 | H45 | 1.082361 |
| C26 | C28 | 1.387946 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.388677 |
| C28 | H47 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03193102Eh |
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 | -2050.68683497 | Eh |
| Nuclear Repulsion | 2669.45400612 | Eh |
| Electronic Energy | -4720.14084109 | Eh |
| One Electron Energy | -8114.17098437 | Eh |
| Two Electron Energy | 3394.03014328 | Eh |
| Potential Energy | -4095.15719507 | Eh |
| Kinetic Energy | 2044.47036010 | Eh |
| Virial Ratio | 2.00304063 | |
| Dispersion correction | -0.023357640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.43566 | -7.63813 | -1.20246 |
| y | -36.91662 | 35.77926 | -1.13735 |
| z | -15.50756 | 13.88944 | -1.61812 |
| μ [Debye] | 5.88349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683497 | Eh |
| Final Single Point Energy | -2050.71019261 | |
| CPCM Dielectric | -0.03193102 | Eh |
| Nuclear Repulsion | 2669.45400612 | Eh |
| Dispersion correction | -0.023357640 | Eh |
Report data
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