GENERAL INFO
| Title: | Cypermethrin_beta_CONF282_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421929 |
| 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 | 1.721056 |
| Cl2 | C14 | 1.722740 |
| O3 | C15 | 1.416195 |
| O3 | C13 | 1.347469 |
| O4 | C13 | 1.202173 |
| O5 | C23 | 1.368636 |
| O5 | C20 | 1.361290 |
| N6 | C17 | 1.148711 |
| C7 | C10 | 1.509040 |
| C7 | C9 | 1.518718 |
| C7 | C11 | 1.508877 |
| C7 | C8 | 1.503772 |
| C8 | C12 | 1.468583 |
| C8 | H29 | 1.084240 |
| C8 | C9 | 1.511889 |
| C9 | H30 | 1.084629 |
| C9 | C13 | 1.472239 |
| C10 | H31 | 1.092028 |
| C10 | H33 | 1.088211 |
| C10 | H32 | 1.091666 |
| C11 | H34 | 1.089322 |
| C11 | H35 | 1.091710 |
| C11 | H36 | 1.091427 |
| C12 | H37 | 1.083671 |
| C12 | C14 | 1.327072 |
| C15 | C16 | 1.516353 |
| C15 | H38 | 1.093787 |
| C15 | C17 | 1.467213 |
| C16 | C19 | 1.387719 |
| C16 | C18 | 1.388730 |
| C18 | H39 | 1.083416 |
| C18 | C20 | 1.387321 |
| C19 | C21 | 1.387803 |
| C19 | H40 | 1.082484 |
| C20 | C22 | 1.389832 |
| C21 | C22 | 1.385782 |
| C21 | H41 | 1.082094 |
| C22 | H42 | 1.082328 |
| C23 | C24 | 1.389103 |
| C23 | C25 | 1.387503 |
| C24 | H43 | 1.083070 |
| C24 | C26 | 1.387870 |
| C25 | H44 | 1.082972 |
| C25 | C27 | 1.387121 |
| C26 | C28 | 1.388520 |
| C26 | H45 | 1.082438 |
| C27 | C28 | 1.387869 |
| C27 | H46 | 1.082459 |
| C28 | H47 | 1.082052 |
Solvation input
| CPCM Dielectric | -0.03371332Eh |
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 | -2050.68463305 | Eh |
| Nuclear Repulsion | 2724.16190989 | Eh |
| Electronic Energy | -4774.84654294 | Eh |
| One Electron Energy | -8223.95627467 | Eh |
| Two Electron Energy | 3449.10973173 | Eh |
| Potential Energy | -4095.14590495 | Eh |
| Kinetic Energy | 2044.46127190 | Eh |
| Virial Ratio | 2.00304401 | |
| Dispersion correction | -0.024656778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.28163 | -8.92930 | -0.64766 |
| y | 38.63285 | -36.55028 | 2.08257 |
| z | 21.76567 | -18.97793 | 2.78774 |
| μ [Debye] | 8.99670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68463305 | Eh |
| Final Single Point Energy | -2050.70928982 | |
| CPCM Dielectric | -0.03371332 | Eh |
| Nuclear Repulsion | 2724.16190989 | Eh |
| Dispersion correction | -0.024656778 | Eh |
Report data
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