GENERAL INFO
| Title: | Cypermethrin_zeta_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458151 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720310 |
| Cl2 | C14 | 1.721710 |
| O3 | C15 | 1.421807 |
| O3 | C13 | 1.341613 |
| O4 | C13 | 1.204588 |
| O5 | C20 | 1.369932 |
| O5 | C23 | 1.366745 |
| N6 | C17 | 1.148364 |
| C7 | C11 | 1.511023 |
| C7 | C8 | 1.499917 |
| C7 | C9 | 1.513032 |
| C7 | C10 | 1.509645 |
| C8 | H29 | 1.083219 |
| C8 | C12 | 1.466598 |
| C8 | C9 | 1.525590 |
| C9 | C13 | 1.472314 |
| C9 | H30 | 1.084152 |
| C10 | H33 | 1.091584 |
| C10 | H32 | 1.086993 |
| C10 | H31 | 1.091458 |
| C11 | H36 | 1.089481 |
| C11 | H35 | 1.091393 |
| C11 | H34 | 1.091488 |
| C12 | H37 | 1.083472 |
| C12 | C14 | 1.327971 |
| C15 | C17 | 1.464217 |
| C15 | H38 | 1.094616 |
| C15 | C16 | 1.510981 |
| C16 | C18 | 1.391418 |
| C16 | C19 | 1.385897 |
| C18 | C20 | 1.382490 |
| C18 | H39 | 1.083966 |
| C19 | H40 | 1.082576 |
| C19 | C21 | 1.388859 |
| C20 | C22 | 1.389042 |
| C21 | C22 | 1.384969 |
| C21 | H41 | 1.081799 |
| C22 | H42 | 1.082973 |
| C23 | C25 | 1.390067 |
| C23 | C24 | 1.389625 |
| C24 | H43 | 1.082352 |
| C24 | C26 | 1.388605 |
| C25 | C27 | 1.385772 |
| C25 | H44 | 1.083128 |
| C26 | H45 | 1.082385 |
| C26 | C28 | 1.386932 |
| C27 | C28 | 1.389013 |
| C27 | H46 | 1.082587 |
| C28 | H47 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03263616Eh |
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 | -2050.68279309 | Eh |
| Nuclear Repulsion | 2958.19409405 | Eh |
| Electronic Energy | -5008.87688713 | Eh |
| One Electron Energy | -8691.88701961 | Eh |
| Two Electron Energy | 3683.01013248 | Eh |
| Potential Energy | -4095.15679395 | Eh |
| Kinetic Energy | 2044.47400086 | Eh |
| Virial Ratio | 2.00303687 | |
| Dispersion correction | -0.029741498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.06332 | -8.69604 | -0.63272 |
| y | 11.09437 | -10.40587 | 0.68850 |
| z | 8.90470 | -7.21807 | 1.68663 |
| μ [Debye] | 4.90184 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68279309 | Eh |
| Final Single Point Energy | -2050.71253459 | |
| CPCM Dielectric | -0.03263616 | Eh |
| Nuclear Repulsion | 2958.19409405 | Eh |
| Dispersion correction | -0.029741498 | Eh |
Report data
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