GENERAL INFO
| Title: | Cypermethrin_zeta_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421052 |
| 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 | 1.719710 |
| Cl2 | C14 | 1.720286 |
| O3 | C13 | 1.344337 |
| O3 | C15 | 1.424763 |
| O4 | C13 | 1.204398 |
| O5 | C20 | 1.362350 |
| O5 | C23 | 1.370781 |
| N6 | C17 | 1.148329 |
| C7 | C9 | 1.523958 |
| C7 | C8 | 1.488687 |
| C7 | C11 | 1.509554 |
| C7 | C10 | 1.508446 |
| C8 | C9 | 1.514374 |
| C8 | C12 | 1.479512 |
| C8 | H29 | 1.087637 |
| C9 | H30 | 1.083905 |
| C9 | C13 | 1.470585 |
| C10 | H32 | 1.091506 |
| C10 | H33 | 1.091781 |
| C10 | H31 | 1.087481 |
| C11 | H34 | 1.091811 |
| C11 | H36 | 1.090463 |
| C11 | H35 | 1.091376 |
| C12 | C14 | 1.325272 |
| C12 | H37 | 1.084408 |
| C15 | C17 | 1.464846 |
| C15 | C16 | 1.508476 |
| C15 | H38 | 1.094152 |
| C16 | C19 | 1.387080 |
| C16 | C18 | 1.390471 |
| C18 | H39 | 1.084233 |
| C18 | C20 | 1.386510 |
| C19 | H40 | 1.082159 |
| C19 | C21 | 1.388076 |
| C20 | C22 | 1.390082 |
| C21 | H41 | 1.081969 |
| C21 | C22 | 1.384472 |
| C22 | H42 | 1.082770 |
| C23 | C25 | 1.389870 |
| C23 | C24 | 1.386889 |
| C24 | C26 | 1.388044 |
| C24 | H43 | 1.082936 |
| C25 | H44 | 1.083195 |
| C25 | C27 | 1.387173 |
| C26 | C28 | 1.387652 |
| C26 | H45 | 1.082476 |
| C27 | C28 | 1.388956 |
| C27 | H46 | 1.082516 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.02917428Eh |
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 | -2050.68454829 | Eh |
| Nuclear Repulsion | 2749.06491112 | Eh |
| Electronic Energy | -4799.74945941 | Eh |
| One Electron Energy | -8274.06541368 | Eh |
| Two Electron Energy | 3474.31595426 | Eh |
| Potential Energy | -4095.16248380 | Eh |
| Kinetic Energy | 2044.47793551 | Eh |
| Virial Ratio | 2.00303579 | |
| Dispersion correction | -0.024312434 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.67773 | -10.56587 | 0.11186 |
| y | -17.52344 | 18.26657 | 0.74313 |
| z | 28.49161 | -26.51297 | 1.97864 |
| μ [Debye] | 5.37983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68454829 | Eh |
| Final Single Point Energy | -2050.70886072 | |
| CPCM Dielectric | -0.02917428 | Eh |
| Nuclear Repulsion | 2749.06491112 | Eh |
| Dispersion correction | -0.024312434 | Eh |
Report data
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