GENERAL INFO
| Title: | Cypermethrin_zeta_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421072 |
| 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 | 1.721563 |
| Cl2 | C14 | 1.722882 |
| O3 | C13 | 1.343527 |
| O3 | C15 | 1.425873 |
| O4 | C13 | 1.203745 |
| O5 | C20 | 1.360559 |
| O5 | C23 | 1.369438 |
| N6 | C17 | 1.148566 |
| C7 | C11 | 1.509781 |
| C7 | C8 | 1.500224 |
| C7 | C10 | 1.508705 |
| C7 | C9 | 1.516207 |
| C8 | H29 | 1.084212 |
| C8 | C12 | 1.467815 |
| C8 | C9 | 1.519216 |
| C9 | H30 | 1.083957 |
| C9 | C13 | 1.472718 |
| C10 | H31 | 1.087306 |
| C10 | H33 | 1.091358 |
| C10 | H32 | 1.091579 |
| C11 | H34 | 1.091508 |
| C11 | H36 | 1.089211 |
| C11 | H35 | 1.091348 |
| C12 | C14 | 1.327097 |
| C12 | H37 | 1.083548 |
| C15 | C17 | 1.464419 |
| C15 | H38 | 1.093673 |
| C15 | C16 | 1.508452 |
| C16 | C19 | 1.389061 |
| C16 | C18 | 1.388404 |
| C18 | C20 | 1.387891 |
| C18 | H39 | 1.084396 |
| C19 | C21 | 1.386829 |
| C19 | H40 | 1.082178 |
| C20 | C22 | 1.390630 |
| C21 | H41 | 1.082016 |
| C21 | C22 | 1.386710 |
| C22 | H42 | 1.082413 |
| C23 | C25 | 1.387590 |
| C23 | C24 | 1.389099 |
| C24 | H43 | 1.083089 |
| C24 | C26 | 1.387816 |
| C25 | C27 | 1.387506 |
| C25 | H44 | 1.082940 |
| C26 | C28 | 1.388592 |
| C26 | H45 | 1.082359 |
| C27 | H46 | 1.082465 |
| C27 | C28 | 1.387927 |
| C28 | H47 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03004738Eh |
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 | -2050.68652618 | Eh |
| Nuclear Repulsion | 2640.47155861 | Eh |
| Electronic Energy | -4691.15808479 | Eh |
| One Electron Energy | -8056.19273704 | Eh |
| Two Electron Energy | 3365.03465225 | Eh |
| Potential Energy | -4095.14635028 | Eh |
| Kinetic Energy | 2044.45982410 | Eh |
| Virial Ratio | 2.00304565 | |
| Dispersion correction | -0.022429573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.39692 | 2.19859 | -1.19832 |
| y | -38.15087 | 37.07382 | -1.07705 |
| z | 23.75095 | -21.39860 | 2.35235 |
| μ [Debye] | 7.24727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68652618 | Eh |
| Final Single Point Energy | -2050.70895576 | |
| CPCM Dielectric | -0.03004738 | Eh |
| Nuclear Repulsion | 2640.47155861 | Eh |
| Dispersion correction | -0.022429573 | Eh |
Report data
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