GENERAL INFO
| Title: | Cypermethrin_theta_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421502 |
| 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 | 1.722258 |
| Cl2 | C14 | 1.722745 |
| O3 | C15 | 1.422778 |
| O3 | C13 | 1.339767 |
| O4 | C13 | 1.204908 |
| O5 | C23 | 1.368902 |
| O5 | C20 | 1.362695 |
| N6 | C17 | 1.148212 |
| C7 | C9 | 1.515481 |
| C7 | C8 | 1.498953 |
| C7 | C11 | 1.510958 |
| C7 | C10 | 1.509985 |
| C8 | C9 | 1.523726 |
| C8 | H29 | 1.083406 |
| C8 | C12 | 1.467440 |
| C9 | H30 | 1.084010 |
| C9 | C13 | 1.473672 |
| C10 | H32 | 1.091528 |
| C10 | H31 | 1.091556 |
| C10 | H33 | 1.087175 |
| C11 | H36 | 1.089390 |
| C11 | H34 | 1.091584 |
| C11 | H35 | 1.091268 |
| C12 | C14 | 1.327320 |
| C12 | H37 | 1.083444 |
| C15 | C16 | 1.510046 |
| C15 | H38 | 1.094547 |
| C15 | C17 | 1.463996 |
| C16 | C18 | 1.385268 |
| C16 | C19 | 1.390638 |
| C18 | H39 | 1.083101 |
| C18 | C20 | 1.389554 |
| C19 | H40 | 1.083224 |
| C19 | C21 | 1.385120 |
| C20 | C22 | 1.387218 |
| C21 | H41 | 1.081922 |
| C21 | C22 | 1.387293 |
| C22 | H42 | 1.082754 |
| C23 | C25 | 1.390094 |
| C23 | C24 | 1.388055 |
| C24 | H43 | 1.082984 |
| C24 | C26 | 1.387284 |
| C25 | C27 | 1.387818 |
| C25 | H44 | 1.082935 |
| C26 | C28 | 1.388083 |
| C26 | H45 | 1.082456 |
| C27 | H46 | 1.082446 |
| C27 | C28 | 1.388080 |
| C28 | H47 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03115355Eh |
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 | -2050.68372445 | Eh |
| Nuclear Repulsion | 2780.18751996 | Eh |
| Electronic Energy | -4830.87124440 | Eh |
| One Electron Energy | -8335.62922479 | Eh |
| Two Electron Energy | 3504.75798038 | Eh |
| Potential Energy | -4095.15479875 | Eh |
| Kinetic Energy | 2044.47107430 | Eh |
| Virial Ratio | 2.00303876 | |
| Dispersion correction | -0.024993278 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.57487 | 5.96914 | 1.39427 |
| y | 2.09285 | -2.78841 | -0.69556 |
| z | 28.89419 | -27.85022 | 1.04397 |
| μ [Debye] | 4.76726 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68372445 | Eh |
| Final Single Point Energy | -2050.70871772 | |
| CPCM Dielectric | -0.03115355 | Eh |
| Nuclear Repulsion | 2780.18751996 | Eh |
| Dispersion correction | -0.024993278 | Eh |
Report data
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