GENERAL INFO
| Title: | Cypermethrin_zeta_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421078 |
| 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 | 1.721212 |
| Cl2 | C14 | 1.721923 |
| O3 | C13 | 1.342087 |
| O3 | C15 | 1.415429 |
| O4 | C13 | 1.203980 |
| O5 | C20 | 1.364886 |
| O5 | C23 | 1.370572 |
| N6 | C17 | 1.148298 |
| C7 | C8 | 1.498935 |
| C7 | C11 | 1.509748 |
| C7 | C9 | 1.517546 |
| C7 | C10 | 1.509836 |
| C8 | H29 | 1.083293 |
| C8 | C12 | 1.468429 |
| C8 | C9 | 1.521593 |
| C9 | C13 | 1.474539 |
| C9 | H30 | 1.084226 |
| C10 | H31 | 1.091534 |
| C10 | H32 | 1.087574 |
| C10 | H33 | 1.091658 |
| C11 | H36 | 1.091535 |
| C11 | H34 | 1.091326 |
| C11 | H35 | 1.089259 |
| C12 | C14 | 1.327564 |
| C12 | H37 | 1.083369 |
| C15 | C16 | 1.515024 |
| C15 | C17 | 1.464503 |
| C15 | H38 | 1.095672 |
| C16 | C18 | 1.385230 |
| C16 | C19 | 1.388993 |
| C18 | C20 | 1.388134 |
| C18 | H39 | 1.082895 |
| C19 | C21 | 1.386256 |
| C19 | H40 | 1.082925 |
| C20 | C22 | 1.386076 |
| C21 | C22 | 1.387472 |
| C21 | H41 | 1.081958 |
| C22 | H42 | 1.082569 |
| C23 | C25 | 1.390901 |
| C23 | C24 | 1.387730 |
| C24 | H43 | 1.082878 |
| C24 | C26 | 1.386887 |
| C25 | C27 | 1.387889 |
| C25 | H44 | 1.082808 |
| C26 | H45 | 1.082109 |
| C26 | C28 | 1.387956 |
| C27 | H46 | 1.082598 |
| C27 | C28 | 1.387957 |
| C28 | H47 | 1.081658 |
Solvation input
| CPCM Dielectric | -0.03193802Eh |
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 | -2050.68291007 | Eh |
| Nuclear Repulsion | 2982.45246111 | Eh |
| Electronic Energy | -5033.13537118 | Eh |
| One Electron Energy | -8740.31813867 | Eh |
| Two Electron Energy | 3707.18276749 | Eh |
| Potential Energy | -4095.15194745 | Eh |
| Kinetic Energy | 2044.46903737 | Eh |
| Virial Ratio | 2.00303936 | |
| Dispersion correction | -0.030865152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.25002 | -9.87370 | -0.62368 |
| y | 12.69141 | -11.74032 | 0.95109 |
| z | 16.35822 | -14.71182 | 1.64640 |
| μ [Debye] | 5.08626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68291007 | Eh |
| Final Single Point Energy | -2050.71377523 | |
| CPCM Dielectric | -0.03193802 | Eh |
| Nuclear Repulsion | 2982.45246111 | Eh |
| Dispersion correction | -0.030865152 | Eh |
Report data
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