GENERAL INFO
| Title: | Cypermethrin_theta_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421404 |
| 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 | 1.720497 |
| Cl2 | C14 | 1.723025 |
| O3 | C13 | 1.347165 |
| O3 | C15 | 1.412351 |
| O4 | C13 | 1.201899 |
| O5 | C20 | 1.360131 |
| O5 | C23 | 1.371292 |
| N6 | C17 | 1.148501 |
| C7 | C9 | 1.517976 |
| C7 | C8 | 1.504045 |
| C7 | C10 | 1.508059 |
| C7 | C11 | 1.508686 |
| C8 | C9 | 1.510026 |
| C8 | H29 | 1.084343 |
| C8 | C12 | 1.469281 |
| C9 | H30 | 1.084490 |
| C9 | C13 | 1.473075 |
| C10 | H33 | 1.091837 |
| C10 | H31 | 1.091640 |
| C10 | H32 | 1.088278 |
| C11 | H34 | 1.091559 |
| C11 | H35 | 1.091784 |
| C11 | H36 | 1.089474 |
| C12 | C14 | 1.326747 |
| C12 | H37 | 1.083621 |
| C15 | H38 | 1.095796 |
| C15 | C17 | 1.466318 |
| C15 | C16 | 1.518090 |
| C16 | C19 | 1.388404 |
| C16 | C18 | 1.388114 |
| C18 | H39 | 1.081780 |
| C18 | C20 | 1.391590 |
| C19 | H40 | 1.083219 |
| C19 | C21 | 1.386169 |
| C20 | C22 | 1.389853 |
| C21 | C22 | 1.384191 |
| C21 | H41 | 1.082075 |
| C22 | H42 | 1.082796 |
| C23 | C25 | 1.388951 |
| C23 | C24 | 1.386535 |
| C24 | C26 | 1.388297 |
| C24 | H43 | 1.082960 |
| C25 | H44 | 1.083214 |
| C25 | C27 | 1.387126 |
| C26 | C28 | 1.387685 |
| C26 | H45 | 1.082403 |
| C27 | C28 | 1.389436 |
| C27 | H46 | 1.082372 |
| C28 | H47 | 1.082105 |
Solvation input
| CPCM Dielectric | -0.03128456Eh |
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 | -2050.68526098 | Eh |
| Nuclear Repulsion | 2801.12582999 | Eh |
| Electronic Energy | -4851.81109097 | Eh |
| One Electron Energy | -8377.00759605 | Eh |
| Two Electron Energy | 3525.19650508 | Eh |
| Potential Energy | -4095.13718376 | Eh |
| Kinetic Energy | 2044.45192278 | Eh |
| Virial Ratio | 2.00304890 | |
| Dispersion correction | -0.027039810 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.44121 | 6.53293 | 1.09173 |
| y | 34.42065 | -33.27853 | 1.14212 |
| z | 4.02575 | -3.45180 | 0.57395 |
| μ [Debye] | 4.27274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68526098 | Eh |
| Final Single Point Energy | -2050.71230079 | |
| CPCM Dielectric | -0.03128456 | Eh |
| Nuclear Repulsion | 2801.12582999 | Eh |
| Dispersion correction | -0.027039810 | Eh |
Report data
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