GENERAL INFO
| Title: | Cypermethrin_zeta_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421004 |
| 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 | 1.719099 |
| Cl2 | C14 | 1.720343 |
| O3 | C15 | 1.411371 |
| O3 | C13 | 1.348867 |
| O4 | C13 | 1.202422 |
| O5 | C20 | 1.361045 |
| O5 | C23 | 1.369379 |
| N6 | C17 | 1.148400 |
| C7 | C9 | 1.526156 |
| C7 | C8 | 1.490348 |
| C7 | C11 | 1.508467 |
| C7 | C10 | 1.507423 |
| C8 | C9 | 1.507490 |
| C8 | H29 | 1.087586 |
| C8 | C12 | 1.479970 |
| C9 | H30 | 1.084173 |
| C9 | C13 | 1.470144 |
| C10 | H33 | 1.091694 |
| C10 | H32 | 1.092006 |
| C10 | H31 | 1.088183 |
| C11 | H36 | 1.091493 |
| C11 | H35 | 1.091729 |
| C11 | H34 | 1.090523 |
| C12 | H37 | 1.084276 |
| C12 | C14 | 1.325065 |
| C15 | H38 | 1.095703 |
| C15 | C17 | 1.465609 |
| C15 | C16 | 1.519548 |
| C16 | C19 | 1.389685 |
| C16 | C18 | 1.386956 |
| C18 | H39 | 1.081337 |
| C18 | C20 | 1.391635 |
| C19 | H40 | 1.083376 |
| C19 | C21 | 1.385441 |
| C20 | C22 | 1.387922 |
| C21 | H41 | 1.081940 |
| C21 | C22 | 1.385121 |
| C22 | H42 | 1.082739 |
| C23 | C25 | 1.387569 |
| C23 | C24 | 1.389322 |
| C24 | H43 | 1.082956 |
| C24 | C26 | 1.387382 |
| C25 | H44 | 1.082959 |
| C25 | C27 | 1.387946 |
| C26 | C28 | 1.389085 |
| C26 | H45 | 1.082317 |
| C27 | C28 | 1.387650 |
| C27 | H46 | 1.082430 |
| C28 | H47 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.02964002Eh |
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 | -2050.68297536 | Eh |
| Nuclear Repulsion | 2844.04190608 | Eh |
| Electronic Energy | -4894.72488144 | Eh |
| One Electron Energy | -8463.08495831 | Eh |
| Two Electron Energy | 3568.36007687 | Eh |
| Potential Energy | -4095.14511287 | Eh |
| Kinetic Energy | 2044.46213751 | Eh |
| Virial Ratio | 2.00304277 | |
| Dispersion correction | -0.027778534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.09812 | 1.46005 | -1.63807 |
| y | -32.45669 | 31.37138 | -1.08531 |
| z | 19.17387 | -17.61893 | 1.55494 |
| μ [Debye] | 6.36922 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68297536 | Eh |
| Final Single Point Energy | -2050.7107539 | |
| CPCM Dielectric | -0.02964002 | Eh |
| Nuclear Repulsion | 2844.04190608 | Eh |
| Dispersion correction | -0.027778534 | Eh |
Report data
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