GENERAL INFO
| Title: | Cypermethrin_theta_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457676 |
| 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 | 1.719239 |
| Cl2 | C14 | 1.720322 |
| O3 | C15 | 1.415674 |
| O3 | C13 | 1.346518 |
| O4 | C13 | 1.203372 |
| O5 | C20 | 1.364928 |
| O5 | C23 | 1.370940 |
| N6 | C17 | 1.148452 |
| C7 | C8 | 1.489045 |
| C7 | C10 | 1.508046 |
| C7 | C9 | 1.522134 |
| C7 | C11 | 1.509346 |
| C8 | H29 | 1.087736 |
| C8 | C9 | 1.514067 |
| C8 | C12 | 1.480046 |
| C9 | H30 | 1.083769 |
| C9 | C13 | 1.469491 |
| C10 | H32 | 1.091699 |
| C10 | H31 | 1.091511 |
| C10 | H33 | 1.087251 |
| C11 | H34 | 1.091744 |
| C11 | H35 | 1.091697 |
| C11 | H36 | 1.090593 |
| C12 | H37 | 1.084367 |
| C12 | C14 | 1.325390 |
| C15 | C16 | 1.513422 |
| C15 | C17 | 1.464843 |
| C15 | H38 | 1.095115 |
| C16 | C19 | 1.388301 |
| C16 | C18 | 1.387935 |
| C18 | H39 | 1.083262 |
| C18 | C20 | 1.388581 |
| C19 | H40 | 1.082742 |
| C19 | C21 | 1.386999 |
| C20 | C22 | 1.387653 |
| C21 | C22 | 1.386066 |
| C21 | H41 | 1.081945 |
| C22 | H42 | 1.082681 |
| C23 | C25 | 1.386728 |
| C23 | C24 | 1.389644 |
| C24 | H43 | 1.083165 |
| C24 | C26 | 1.387195 |
| C25 | C27 | 1.388354 |
| C25 | H44 | 1.082835 |
| C26 | H45 | 1.082412 |
| C26 | C28 | 1.389132 |
| C27 | H46 | 1.082410 |
| C27 | C28 | 1.387790 |
| C28 | H47 | 1.082094 |
Solvation input
| CPCM Dielectric | -0.03086070Eh |
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 | -2050.68328747 | Eh |
| Nuclear Repulsion | 2840.44270940 | Eh |
| Electronic Energy | -4891.12599687 | Eh |
| One Electron Energy | -8456.17435124 | Eh |
| Two Electron Energy | 3565.04835437 | Eh |
| Potential Energy | -4095.16377688 | Eh |
| Kinetic Energy | 2044.48048942 | Eh |
| Virial Ratio | 2.00303392 | |
| Dispersion correction | -0.026880083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.18524 | -0.86334 | 1.32189 |
| y | 23.57221 | -23.51918 | 0.05303 |
| z | 29.42448 | -27.08853 | 2.33595 |
| μ [Debye] | 6.82362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68328747 | Eh |
| Final Single Point Energy | -2050.71016755 | |
| CPCM Dielectric | -0.0308607 | Eh |
| Nuclear Repulsion | 2840.4427094 | Eh |
| Dispersion correction | -0.026880083 | Eh |
Report data
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