GENERAL INFO
| Title: | Cypermethrin_zeta_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421128 |
| 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 | 1.721238 |
| Cl2 | C14 | 1.722899 |
| O3 | C13 | 1.347042 |
| O3 | C15 | 1.412742 |
| O4 | C13 | 1.202367 |
| O5 | C20 | 1.362086 |
| O5 | C23 | 1.370428 |
| N6 | C17 | 1.148635 |
| C7 | C10 | 1.508978 |
| C7 | C8 | 1.500412 |
| C7 | C9 | 1.517292 |
| C7 | C11 | 1.509457 |
| C8 | H29 | 1.084214 |
| C8 | C12 | 1.468175 |
| C8 | C9 | 1.517730 |
| C9 | C13 | 1.471231 |
| C9 | H30 | 1.083847 |
| C10 | H32 | 1.091568 |
| C10 | H31 | 1.091664 |
| C10 | H33 | 1.087710 |
| C11 | H34 | 1.091398 |
| C11 | H36 | 1.091842 |
| C11 | H35 | 1.089298 |
| C12 | C14 | 1.326780 |
| C12 | H37 | 1.083766 |
| C15 | C17 | 1.465880 |
| C15 | H38 | 1.095381 |
| C15 | C16 | 1.515259 |
| C16 | C18 | 1.388520 |
| C16 | C19 | 1.387330 |
| C18 | C20 | 1.387780 |
| C18 | H39 | 1.084136 |
| C19 | H40 | 1.081287 |
| C19 | C21 | 1.388521 |
| C20 | C22 | 1.389041 |
| C21 | H41 | 1.082065 |
| C21 | C22 | 1.384515 |
| C22 | H42 | 1.082646 |
| C23 | C25 | 1.386630 |
| C23 | C24 | 1.389349 |
| C24 | H43 | 1.082848 |
| C24 | C26 | 1.386941 |
| C25 | H44 | 1.082406 |
| C25 | C27 | 1.388001 |
| C26 | H45 | 1.082006 |
| C26 | C28 | 1.388619 |
| C27 | H46 | 1.082170 |
| C27 | C28 | 1.387238 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03131061Eh |
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 | -2050.68595770 | Eh |
| Nuclear Repulsion | 2651.68711440 | Eh |
| Electronic Energy | -4702.37307210 | Eh |
| One Electron Energy | -8078.49271544 | Eh |
| Two Electron Energy | 3376.11964335 | Eh |
| Potential Energy | -4095.15798001 | Eh |
| Kinetic Energy | 2044.47202231 | Eh |
| Virial Ratio | 2.00303938 | |
| Dispersion correction | -0.023073203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.54063 | -25.09614 | 1.44449 |
| y | -26.45141 | 26.77591 | 0.32450 |
| z | -4.37420 | 3.35743 | -1.01677 |
| μ [Debye] | 4.56510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6859577 | Eh |
| Final Single Point Energy | -2050.7090309 | |
| CPCM Dielectric | -0.03131061 | Eh |
| Nuclear Repulsion | 2651.6871144 | Eh |
| Dispersion correction | -0.023073203 | Eh |
Report data
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