GENERAL INFO
| Title: | Cypermethrin_beta_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421707 |
| 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 | 1.720548 |
| Cl2 | C14 | 1.719194 |
| O3 | C15 | 1.426249 |
| O3 | C13 | 1.346641 |
| O4 | C13 | 1.206689 |
| O5 | C23 | 1.376175 |
| O5 | C20 | 1.367580 |
| N6 | C17 | 1.149949 |
| C7 | C8 | 1.485685 |
| C7 | C10 | 1.507727 |
| C7 | C11 | 1.508754 |
| C7 | C9 | 1.521572 |
| C8 | H29 | 1.087198 |
| C8 | C9 | 1.518764 |
| C8 | C12 | 1.478447 |
| C9 | H30 | 1.083524 |
| C9 | C13 | 1.467930 |
| C10 | H33 | 1.090857 |
| C10 | H32 | 1.090866 |
| C10 | H31 | 1.087007 |
| C11 | H36 | 1.091126 |
| C11 | H35 | 1.090035 |
| C11 | H34 | 1.090417 |
| C12 | H37 | 1.083486 |
| C12 | C14 | 1.325334 |
| C15 | C17 | 1.462846 |
| C15 | H38 | 1.094174 |
| C15 | C16 | 1.509892 |
| C16 | C19 | 1.390227 |
| C16 | C18 | 1.386158 |
| C18 | C20 | 1.388855 |
| C18 | H39 | 1.082586 |
| C19 | C21 | 1.385925 |
| C19 | H40 | 1.082880 |
| C20 | C22 | 1.387275 |
| C21 | C22 | 1.387149 |
| C21 | H41 | 1.081505 |
| C22 | H42 | 1.082357 |
| C23 | C24 | 1.385842 |
| C23 | C25 | 1.389767 |
| C24 | H43 | 1.082251 |
| C24 | C26 | 1.388205 |
| C25 | C27 | 1.387140 |
| C25 | H44 | 1.082767 |
| C26 | H45 | 1.081780 |
| C26 | C28 | 1.387361 |
| C27 | C28 | 1.388696 |
| C27 | H46 | 1.081859 |
| C28 | H47 | 1.081708 |
Solvation input
| CPCM Dielectric | -0.03459467Eh |
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 | -2050.66996309 | Eh |
| Nuclear Repulsion | 2889.79075715 | Eh |
| Electronic Energy | -4940.46072024 | Eh |
| One Electron Energy | -8555.47176212 | Eh |
| Two Electron Energy | 3615.01104188 | Eh |
| Potential Energy | -4095.14980507 | Eh |
| Kinetic Energy | 2044.47984199 | Eh |
| Virial Ratio | 2.00302772 | |
| Dispersion correction | -0.027280194 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.23772 | 2.05354 | -2.18418 |
| y | -2.97318 | 2.34842 | -0.62476 |
| z | 27.22909 | -26.43171 | 0.79738 |
| μ [Debye] | 6.11975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66996309 | Eh |
| Final Single Point Energy | -2050.69724328 | |
| CPCM Dielectric | -0.03459467 | Eh |
| Nuclear Repulsion | 2889.79075715 | Eh |
| Dispersion correction | -0.027280194 | Eh |
Report data
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