GENERAL INFO
| Title: | Cypermethrin_zeta_CONF298_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420905 |
| 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 | 1.719415 |
| Cl2 | C14 | 1.719875 |
| O3 | C15 | 1.424708 |
| O3 | C13 | 1.346031 |
| O4 | C13 | 1.205916 |
| O5 | C20 | 1.367615 |
| O5 | C23 | 1.375919 |
| N6 | C17 | 1.150084 |
| C7 | C9 | 1.524616 |
| C7 | C8 | 1.487450 |
| C7 | C11 | 1.508832 |
| C7 | C10 | 1.507986 |
| C8 | C9 | 1.514537 |
| C8 | C12 | 1.479133 |
| C8 | H29 | 1.087196 |
| C9 | H30 | 1.083458 |
| C9 | C13 | 1.468751 |
| C10 | H33 | 1.091243 |
| C10 | H31 | 1.087098 |
| C10 | H32 | 1.090943 |
| C11 | H34 | 1.091148 |
| C11 | H36 | 1.090041 |
| C11 | H35 | 1.090949 |
| C12 | C14 | 1.324679 |
| C12 | H37 | 1.084179 |
| C15 | H38 | 1.094164 |
| C15 | C17 | 1.463719 |
| C15 | C16 | 1.508830 |
| C16 | C19 | 1.386922 |
| C16 | C18 | 1.389983 |
| C18 | H39 | 1.083993 |
| C18 | C20 | 1.386192 |
| C19 | H40 | 1.081864 |
| C19 | C21 | 1.387900 |
| C20 | C22 | 1.389280 |
| C21 | H41 | 1.081422 |
| C21 | C22 | 1.384808 |
| C22 | H42 | 1.082361 |
| C23 | C25 | 1.389408 |
| C23 | C24 | 1.385984 |
| C24 | C26 | 1.388513 |
| C24 | H43 | 1.082443 |
| C25 | H44 | 1.082689 |
| C25 | C27 | 1.387118 |
| C26 | C28 | 1.387498 |
| C26 | H45 | 1.081830 |
| C27 | C28 | 1.388902 |
| C27 | H46 | 1.082002 |
| C28 | H47 | 1.081702 |
Solvation input
| CPCM Dielectric | -0.03456259Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67072935 | Eh |
| Nuclear Repulsion | 2749.75871222 | Eh |
| Electronic Energy | -4800.42944157 | Eh |
| One Electron Energy | -8275.52624461 | Eh |
| Two Electron Energy | 3475.09680303 | Eh |
| Potential Energy | -4095.14223254 | Eh |
| Kinetic Energy | 2044.47150319 | Eh |
| Virial Ratio | 2.00303219 | |
| Dispersion correction | -0.024340478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.27624 | -10.21505 | 0.06119 |
| y | -17.78237 | 18.55476 | 0.77239 |
| z | 28.48960 | -26.49819 | 1.99140 |
| μ [Debye] | 5.43137 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67072935 | Eh |
| Final Single Point Energy | -2050.69506983 | |
| CPCM Dielectric | -0.03456259 | Eh |
| Nuclear Repulsion | 2749.75871222 | Eh |
| Dispersion correction | -0.024340478 | Eh |
Report data
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