GENERAL INFO
| Title: | Cypermethrin_beta_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457165 |
| 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 | 1.721484 |
| Cl2 | C14 | 1.723065 |
| O3 | C15 | 1.422941 |
| O3 | C13 | 1.346647 |
| O4 | C13 | 1.202867 |
| O5 | C20 | 1.361949 |
| O5 | C23 | 1.369336 |
| N6 | C17 | 1.148571 |
| C7 | C8 | 1.500536 |
| C7 | C10 | 1.509365 |
| C7 | C11 | 1.510025 |
| C7 | C9 | 1.517957 |
| C8 | C12 | 1.467746 |
| C8 | H29 | 1.084057 |
| C8 | C9 | 1.518014 |
| C9 | C13 | 1.472514 |
| C9 | H30 | 1.084053 |
| C10 | H32 | 1.091849 |
| C10 | H31 | 1.087747 |
| C10 | H33 | 1.091671 |
| C11 | H35 | 1.091491 |
| C11 | H36 | 1.089203 |
| C11 | H34 | 1.091707 |
| C12 | H37 | 1.083453 |
| C12 | C14 | 1.327158 |
| C15 | C17 | 1.466568 |
| C15 | H38 | 1.093248 |
| C15 | C16 | 1.506700 |
| C16 | C18 | 1.391128 |
| C16 | C19 | 1.387409 |
| C18 | H39 | 1.084127 |
| C18 | C20 | 1.387300 |
| C19 | C21 | 1.387999 |
| C19 | H40 | 1.082578 |
| C20 | C22 | 1.390461 |
| C21 | H41 | 1.081878 |
| C21 | C22 | 1.383863 |
| C22 | H42 | 1.082778 |
| C23 | C24 | 1.389811 |
| C23 | C25 | 1.387517 |
| C24 | H43 | 1.082957 |
| C24 | C26 | 1.387475 |
| C25 | H44 | 1.083021 |
| C25 | C27 | 1.387472 |
| C26 | C28 | 1.388575 |
| C26 | H45 | 1.082509 |
| C27 | H46 | 1.082413 |
| C27 | C28 | 1.387888 |
| C28 | H47 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.03019814Eh |
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 | -2050.68655570 | Eh |
| Nuclear Repulsion | 2668.65775188 | Eh |
| Electronic Energy | -4719.34430758 | Eh |
| One Electron Energy | -8112.69397068 | Eh |
| Two Electron Energy | 3393.34966310 | Eh |
| Potential Energy | -4095.14584267 | Eh |
| Kinetic Energy | 2044.45928698 | Eh |
| Virial Ratio | 2.00304592 | |
| Dispersion correction | -0.022381040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.81235 | -9.42349 | -0.61114 |
| y | 19.07407 | -18.42691 | 0.64716 |
| z | -25.33989 | 25.65696 | 0.31706 |
| μ [Debye] | 2.40174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6865557 | Eh |
| Final Single Point Energy | -2050.70893674 | |
| CPCM Dielectric | -0.03019814 | Eh |
| Nuclear Repulsion | 2668.65775188 | Eh |
| Dispersion correction | -0.022381040 | Eh |
Report data
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