GENERAL INFO
| Title: | Cypermethrin_theta_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457668 |
| 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 | 1.720897 |
| Cl2 | C14 | 1.723067 |
| O3 | C13 | 1.343434 |
| O3 | C15 | 1.427113 |
| O4 | C13 | 1.203817 |
| O5 | C20 | 1.359404 |
| O5 | C23 | 1.372806 |
| N6 | C17 | 1.148212 |
| C7 | C10 | 1.509301 |
| C7 | C9 | 1.517439 |
| C7 | C11 | 1.509154 |
| C7 | C8 | 1.500423 |
| C8 | C9 | 1.518796 |
| C8 | H29 | 1.084128 |
| C8 | C12 | 1.467666 |
| C9 | H30 | 1.084053 |
| C9 | C13 | 1.472630 |
| C10 | H33 | 1.091563 |
| C10 | H32 | 1.091724 |
| C10 | H31 | 1.087302 |
| C11 | H34 | 1.091570 |
| C11 | H36 | 1.089204 |
| C11 | H35 | 1.091327 |
| C12 | C14 | 1.327117 |
| C12 | H37 | 1.083615 |
| C15 | C16 | 1.508558 |
| C15 | H38 | 1.094126 |
| C15 | C17 | 1.463533 |
| C16 | C19 | 1.386452 |
| C16 | C18 | 1.392356 |
| C18 | H39 | 1.083596 |
| C18 | C20 | 1.387064 |
| C19 | C21 | 1.388999 |
| C19 | H40 | 1.081911 |
| C20 | C22 | 1.392499 |
| C21 | C22 | 1.382663 |
| C21 | H41 | 1.081958 |
| C22 | H42 | 1.082826 |
| C23 | C25 | 1.385987 |
| C23 | C24 | 1.388678 |
| C24 | C26 | 1.387114 |
| C24 | H43 | 1.083332 |
| C25 | H44 | 1.082822 |
| C25 | C27 | 1.388611 |
| C26 | H45 | 1.082351 |
| C26 | C28 | 1.389390 |
| C27 | H46 | 1.082435 |
| C27 | C28 | 1.387415 |
| C28 | H47 | 1.082156 |
Solvation input
| CPCM Dielectric | -0.03029994Eh |
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 | -2050.68660178 | Eh |
| Nuclear Repulsion | 2713.24908927 | Eh |
| Electronic Energy | -4763.93569105 | Eh |
| One Electron Energy | -8201.73593234 | Eh |
| Two Electron Energy | 3437.80024129 | Eh |
| Potential Energy | -4095.15111128 | Eh |
| Kinetic Energy | 2044.46450950 | Eh |
| Virial Ratio | 2.00304338 | |
| Dispersion correction | -0.023327863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.80305 | 6.53403 | 0.73098 |
| y | 28.65822 | -28.34019 | 0.31803 |
| z | 23.32658 | -21.40600 | 1.92058 |
| μ [Debye] | 5.28554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68660178 | Eh |
| Final Single Point Energy | -2050.70992964 | |
| CPCM Dielectric | -0.03029994 | Eh |
| Nuclear Repulsion | 2713.24908927 | Eh |
| Dispersion correction | -0.023327863 | Eh |
Report data
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