GENERAL INFO
| Title: | Cypermethrin_beta_CONF320_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421910 |
| 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 | 1.719611 |
| Cl2 | C14 | 1.720492 |
| O3 | C13 | 1.345408 |
| O3 | C15 | 1.425684 |
| O4 | C13 | 1.204222 |
| O5 | C20 | 1.362348 |
| O5 | C23 | 1.370165 |
| N6 | C17 | 1.147922 |
| C7 | C9 | 1.521370 |
| C7 | C10 | 1.508001 |
| C7 | C11 | 1.509630 |
| C7 | C8 | 1.487417 |
| C8 | C9 | 1.517520 |
| C8 | H29 | 1.087414 |
| C8 | C12 | 1.479031 |
| C9 | H30 | 1.083771 |
| C9 | C13 | 1.470107 |
| C10 | H33 | 1.087739 |
| C10 | H31 | 1.091303 |
| C10 | H32 | 1.091577 |
| C11 | H36 | 1.091672 |
| C11 | H34 | 1.091197 |
| C11 | H35 | 1.090548 |
| C12 | C14 | 1.325496 |
| C12 | H37 | 1.083866 |
| C15 | C16 | 1.509713 |
| C15 | H38 | 1.094414 |
| C15 | C17 | 1.463491 |
| C16 | C18 | 1.385780 |
| C16 | C19 | 1.390761 |
| C18 | C20 | 1.389357 |
| C18 | H39 | 1.083306 |
| C19 | H40 | 1.083203 |
| C19 | C21 | 1.384603 |
| C20 | C22 | 1.388714 |
| C21 | C22 | 1.387887 |
| C21 | H41 | 1.081960 |
| C22 | H42 | 1.082405 |
| C23 | C24 | 1.389229 |
| C23 | C25 | 1.386453 |
| C24 | C26 | 1.386877 |
| C24 | H43 | 1.082896 |
| C25 | H44 | 1.082883 |
| C25 | C27 | 1.388094 |
| C26 | C28 | 1.388687 |
| C26 | H45 | 1.082352 |
| C27 | H46 | 1.082236 |
| C27 | C28 | 1.387472 |
| C28 | H47 | 1.081968 |
Solvation input
| CPCM Dielectric | -0.02940113Eh |
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 | -2050.68333717 | Eh |
| Nuclear Repulsion | 2815.07722912 | Eh |
| Electronic Energy | -4865.76056628 | Eh |
| One Electron Energy | -8406.15469021 | Eh |
| Two Electron Energy | 3540.39412393 | Eh |
| Potential Energy | -4095.17459624 | Eh |
| Kinetic Energy | 2044.49125908 | Eh |
| Virial Ratio | 2.00302866 | |
| Dispersion correction | -0.025936220 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.77228 | -7.45029 | -1.67801 |
| y | -3.89500 | 3.73754 | -0.15746 |
| z | 15.01980 | -14.79629 | 0.22351 |
| μ [Debye] | 4.32141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68333717 | Eh |
| Final Single Point Energy | -2050.70927339 | |
| CPCM Dielectric | -0.02940113 | Eh |
| Nuclear Repulsion | 2815.07722912 | Eh |
| Dispersion correction | -0.025936220 | Eh |
Report data
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