GENERAL INFO
| Title: | Cypermethrin_zeta_CONF317_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421042 |
| 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 | 1.719593 |
| Cl2 | C14 | 1.720358 |
| O3 | C15 | 1.418328 |
| O3 | C13 | 1.344820 |
| O4 | C13 | 1.203651 |
| O5 | C20 | 1.364319 |
| O5 | C23 | 1.369081 |
| N6 | C17 | 1.148212 |
| C7 | C10 | 1.507803 |
| C7 | C8 | 1.490555 |
| C7 | C9 | 1.524553 |
| C7 | C11 | 1.509485 |
| C8 | C12 | 1.479638 |
| C8 | H29 | 1.087678 |
| C8 | C9 | 1.508278 |
| C9 | H30 | 1.084080 |
| C9 | C13 | 1.469960 |
| C10 | H32 | 1.091774 |
| C10 | H33 | 1.088210 |
| C10 | H31 | 1.091709 |
| C11 | H36 | 1.091744 |
| C11 | H35 | 1.090615 |
| C11 | H34 | 1.091418 |
| C12 | C14 | 1.325240 |
| C12 | H37 | 1.084373 |
| C15 | C16 | 1.512063 |
| C15 | C17 | 1.465197 |
| C15 | H38 | 1.095420 |
| C16 | C19 | 1.390609 |
| C16 | C18 | 1.385887 |
| C18 | C20 | 1.389615 |
| C18 | H39 | 1.083813 |
| C19 | H40 | 1.082663 |
| C19 | C21 | 1.385821 |
| C20 | C22 | 1.386475 |
| C21 | H41 | 1.082013 |
| C21 | C22 | 1.387413 |
| C22 | H42 | 1.082696 |
| C23 | C24 | 1.390035 |
| C23 | C25 | 1.387935 |
| C24 | H43 | 1.082909 |
| C24 | C26 | 1.387651 |
| C25 | H44 | 1.082935 |
| C25 | C27 | 1.387369 |
| C26 | H45 | 1.082483 |
| C26 | C28 | 1.388401 |
| C27 | H46 | 1.082440 |
| C27 | C28 | 1.388167 |
| C28 | H47 | 1.082014 |
Solvation input
| CPCM Dielectric | -0.03100184Eh |
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 | -2050.68438592 | Eh |
| Nuclear Repulsion | 2722.19081229 | Eh |
| Electronic Energy | -4772.87519821 | Eh |
| One Electron Energy | -8220.02213887 | Eh |
| Two Electron Energy | 3447.14694066 | Eh |
| Potential Energy | -4095.16487369 | Eh |
| Kinetic Energy | 2044.48048777 | Eh |
| Virial Ratio | 2.00303446 | |
| Dispersion correction | -0.024426016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.09883 | -17.94261 | 0.15622 |
| y | -24.26623 | 24.53401 | 0.26778 |
| z | -18.04246 | 16.13343 | -1.90903 |
| μ [Debye] | 4.91593 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68438592 | Eh |
| Final Single Point Energy | -2050.70881194 | |
| CPCM Dielectric | -0.03100184 | Eh |
| Nuclear Repulsion | 2722.19081229 | Eh |
| Dispersion correction | -0.024426016 | Eh |
Report data
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