GENERAL INFO
| Title: | Cypermethrin_theta_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421494 |
| 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 | 1.719386 |
| Cl2 | C14 | 1.720333 |
| O3 | C13 | 1.344542 |
| O3 | C15 | 1.426952 |
| O4 | C13 | 1.204744 |
| O5 | C23 | 1.369119 |
| O5 | C20 | 1.364063 |
| N6 | C17 | 1.148495 |
| C7 | C9 | 1.524073 |
| C7 | C11 | 1.508936 |
| C7 | C8 | 1.488866 |
| C7 | C10 | 1.508300 |
| C8 | C9 | 1.513554 |
| C8 | H29 | 1.087618 |
| C8 | C12 | 1.479419 |
| C9 | C13 | 1.470208 |
| C9 | H30 | 1.083873 |
| C10 | H32 | 1.086957 |
| C10 | H31 | 1.091828 |
| C10 | H33 | 1.091733 |
| C11 | H35 | 1.091244 |
| C11 | H34 | 1.091783 |
| C11 | H36 | 1.090508 |
| C12 | C14 | 1.325110 |
| C12 | H37 | 1.084353 |
| C15 | H38 | 1.093977 |
| C15 | C17 | 1.463768 |
| C15 | C16 | 1.507950 |
| C16 | C19 | 1.391115 |
| C16 | C18 | 1.387588 |
| C18 | H39 | 1.083056 |
| C18 | C20 | 1.388644 |
| C19 | C21 | 1.385303 |
| C19 | H40 | 1.083410 |
| C20 | C22 | 1.386832 |
| C21 | H41 | 1.082140 |
| C21 | C22 | 1.387415 |
| C22 | H42 | 1.082596 |
| C23 | C24 | 1.388106 |
| C23 | C25 | 1.390640 |
| C24 | H43 | 1.083254 |
| C24 | C26 | 1.387247 |
| C25 | H44 | 1.083174 |
| C25 | C27 | 1.387808 |
| C26 | H45 | 1.082542 |
| C26 | C28 | 1.388480 |
| C27 | H46 | 1.082899 |
| C27 | C28 | 1.388545 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.02958521Eh |
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 | -2050.68356920 | Eh |
| Nuclear Repulsion | 2812.41850681 | Eh |
| Electronic Energy | -4863.10207601 | Eh |
| One Electron Energy | -8400.26338315 | Eh |
| Two Electron Energy | 3537.16130713 | Eh |
| Potential Energy | -4095.16020649 | Eh |
| Kinetic Energy | 2044.47663729 | Eh |
| Virial Ratio | 2.00303595 | |
| Dispersion correction | -0.026418404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.79368 | -9.57290 | 2.22078 |
| y | 35.53238 | -34.38813 | 1.14425 |
| z | -8.62012 | 7.50964 | -1.11049 |
| μ [Debye] | 6.94908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6835692 | Eh |
| Final Single Point Energy | -2050.7099876 | |
| CPCM Dielectric | -0.02958521 | Eh |
| Nuclear Repulsion | 2812.41850681 | Eh |
| Dispersion correction | -0.026418404 | Eh |
Report data
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