GENERAL INFO
| Title: | Cypermethrin_theta_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457709 |
| 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 | 1.720738 |
| Cl2 | C14 | 1.722106 |
| O3 | C15 | 1.414356 |
| O3 | C13 | 1.347210 |
| O4 | C13 | 1.202516 |
| O5 | C23 | 1.370204 |
| O5 | C20 | 1.364530 |
| N6 | C17 | 1.148430 |
| C7 | C8 | 1.500036 |
| C7 | C10 | 1.509236 |
| C7 | C9 | 1.515934 |
| C7 | C11 | 1.510033 |
| C8 | H29 | 1.084424 |
| C8 | C9 | 1.520535 |
| C8 | C12 | 1.467764 |
| C9 | H30 | 1.083815 |
| C9 | C13 | 1.471435 |
| C10 | H33 | 1.092107 |
| C10 | H32 | 1.091719 |
| C10 | H31 | 1.087515 |
| C11 | H35 | 1.092058 |
| C11 | H36 | 1.091568 |
| C11 | H34 | 1.089451 |
| C12 | C14 | 1.326968 |
| C12 | H37 | 1.083619 |
| C15 | C16 | 1.514828 |
| C15 | C17 | 1.466026 |
| C15 | H38 | 1.095438 |
| C16 | C19 | 1.389163 |
| C16 | C18 | 1.387117 |
| C18 | H39 | 1.082965 |
| C18 | C20 | 1.390170 |
| C19 | H40 | 1.082956 |
| C19 | C21 | 1.386011 |
| C20 | C22 | 1.387063 |
| C21 | C22 | 1.386430 |
| C21 | H41 | 1.081882 |
| C22 | H42 | 1.082679 |
| C23 | C24 | 1.387078 |
| C23 | C25 | 1.389865 |
| C24 | C26 | 1.388024 |
| C24 | H43 | 1.082724 |
| C25 | H44 | 1.083170 |
| C25 | C27 | 1.387370 |
| C26 | H45 | 1.082372 |
| C26 | C28 | 1.387862 |
| C27 | H46 | 1.082469 |
| C27 | C28 | 1.388978 |
| C28 | H47 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.03122786Eh |
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 | -2050.68551638 | Eh |
| Nuclear Repulsion | 2779.25636587 | Eh |
| Electronic Energy | -4829.94188225 | Eh |
| One Electron Energy | -8333.24334138 | Eh |
| Two Electron Energy | 3503.30145913 | Eh |
| Potential Energy | -4095.14628206 | Eh |
| Kinetic Energy | 2044.46076568 | Eh |
| Virial Ratio | 2.00304469 | |
| Dispersion correction | -0.025792234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.81645 | 3.95010 | 1.13365 |
| y | 32.46472 | -31.50380 | 0.96092 |
| z | 17.15906 | -15.63274 | 1.52632 |
| μ [Debye] | 5.41480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68551638 | Eh |
| Final Single Point Energy | -2050.71130862 | |
| CPCM Dielectric | -0.03122786 | Eh |
| Nuclear Repulsion | 2779.25636587 | Eh |
| Dispersion correction | -0.025792234 | Eh |
Report data
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