GENERAL INFO
| Title: | Cypermethrin_zeta_CONF198_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458100 |
| 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 | 1.721652 |
| Cl2 | C14 | 1.722072 |
| O3 | C15 | 1.419334 |
| O3 | C13 | 1.339485 |
| O4 | C13 | 1.204478 |
| O5 | C20 | 1.361032 |
| O5 | C23 | 1.369419 |
| N6 | C17 | 1.148224 |
| C7 | C9 | 1.515971 |
| C7 | C8 | 1.498515 |
| C7 | C11 | 1.510837 |
| C7 | C10 | 1.510078 |
| C8 | C9 | 1.524861 |
| C8 | C12 | 1.467149 |
| C8 | H29 | 1.083199 |
| C9 | H30 | 1.084128 |
| C9 | C13 | 1.473381 |
| C10 | H31 | 1.091501 |
| C10 | H32 | 1.091531 |
| C10 | H33 | 1.087155 |
| C11 | H34 | 1.091535 |
| C11 | H36 | 1.089502 |
| C11 | H35 | 1.091236 |
| C12 | C14 | 1.327191 |
| C12 | H37 | 1.083185 |
| C15 | C16 | 1.512297 |
| C15 | C17 | 1.464213 |
| C15 | H38 | 1.094793 |
| C16 | C19 | 1.389521 |
| C16 | C18 | 1.387223 |
| C18 | H39 | 1.083227 |
| C18 | C20 | 1.390222 |
| C19 | H40 | 1.082469 |
| C19 | C21 | 1.385750 |
| C20 | C22 | 1.388679 |
| C21 | H41 | 1.081939 |
| C21 | C22 | 1.385673 |
| C22 | H42 | 1.082720 |
| C23 | C24 | 1.387057 |
| C23 | C25 | 1.389402 |
| C24 | H43 | 1.082717 |
| C24 | C26 | 1.387477 |
| C25 | H44 | 1.082946 |
| C25 | C27 | 1.387377 |
| C26 | H45 | 1.082241 |
| C26 | C28 | 1.387603 |
| C27 | H46 | 1.082179 |
| C27 | C28 | 1.388397 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03166664Eh |
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 | -2050.68374731 | Eh |
| Nuclear Repulsion | 2754.04858295 | Eh |
| Electronic Energy | -4804.73233027 | Eh |
| One Electron Energy | -8283.26815251 | Eh |
| Two Electron Energy | 3478.53582225 | Eh |
| Potential Energy | -4095.15912189 | Eh |
| Kinetic Energy | 2044.47537458 | Eh |
| Virial Ratio | 2.00303666 | |
| Dispersion correction | -0.024608119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.13393 | -7.41588 | -1.28195 |
| y | -2.37482 | 3.09924 | 0.72442 |
| z | 29.03495 | -28.02778 | 1.00716 |
| μ [Debye] | 4.53450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68374731 | Eh |
| Final Single Point Energy | -2050.70835543 | |
| CPCM Dielectric | -0.03166664 | Eh |
| Nuclear Repulsion | 2754.04858295 | Eh |
| Dispersion correction | -0.024608119 | Eh |
Report data
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