GENERAL INFO
| Title: | Cypermethrin_zeta_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421016 |
| 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 | 1.723074 |
| Cl2 | C14 | 1.722234 |
| O3 | C13 | 1.338483 |
| O3 | C15 | 1.420314 |
| O4 | C13 | 1.204533 |
| O5 | C20 | 1.361401 |
| O5 | C23 | 1.371776 |
| N6 | C17 | 1.148736 |
| C7 | C10 | 1.510070 |
| C7 | C11 | 1.509400 |
| C7 | C8 | 1.504219 |
| C7 | C9 | 1.516721 |
| C8 | C12 | 1.467589 |
| C8 | H29 | 1.083223 |
| C8 | C9 | 1.515461 |
| C9 | H30 | 1.084521 |
| C9 | C13 | 1.475747 |
| C10 | H32 | 1.091566 |
| C10 | H31 | 1.091857 |
| C10 | H33 | 1.088280 |
| C11 | H34 | 1.089339 |
| C11 | H36 | 1.091353 |
| C11 | H35 | 1.091647 |
| C12 | H37 | 1.083523 |
| C12 | C14 | 1.326901 |
| C15 | C16 | 1.507654 |
| C15 | C17 | 1.469123 |
| C15 | H38 | 1.094190 |
| C16 | C19 | 1.385710 |
| C16 | C18 | 1.390504 |
| C18 | C20 | 1.386339 |
| C18 | H39 | 1.083590 |
| C19 | C21 | 1.389363 |
| C19 | H40 | 1.082445 |
| C20 | C22 | 1.391533 |
| C21 | H41 | 1.081900 |
| C21 | C22 | 1.383522 |
| C22 | H42 | 1.082782 |
| C23 | C24 | 1.386094 |
| C23 | C25 | 1.389697 |
| C24 | C26 | 1.388492 |
| C24 | H43 | 1.082896 |
| C25 | C27 | 1.386848 |
| C25 | H44 | 1.082933 |
| C26 | H45 | 1.082328 |
| C26 | C28 | 1.387257 |
| C27 | H46 | 1.082383 |
| C27 | C28 | 1.388955 |
| C28 | H47 | 1.082015 |
Solvation input
| CPCM Dielectric | -0.03347385Eh |
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 | -2050.68459734 | Eh |
| Nuclear Repulsion | 2889.26674608 | Eh |
| Electronic Energy | -4939.95134342 | Eh |
| One Electron Energy | -8553.20995742 | Eh |
| Two Electron Energy | 3613.25861400 | Eh |
| Potential Energy | -4095.15017461 | Eh |
| Kinetic Energy | 2044.46557727 | Eh |
| Virial Ratio | 2.00304188 | |
| Dispersion correction | -0.028046671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.19367 | -6.34349 | -1.14982 |
| y | 0.57711 | -0.94147 | -0.36436 |
| z | -22.61708 | 23.46627 | 0.84919 |
| μ [Debye] | 3.74946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68459734 | Eh |
| Final Single Point Energy | -2050.71264401 | |
| CPCM Dielectric | -0.03347385 | Eh |
| Nuclear Repulsion | 2889.26674608 | Eh |
| Dispersion correction | -0.028046671 | Eh |
Report data
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