GENERAL INFO
| Title: | Cypermethrin_theta_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421383 |
| 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 | 1.721388 |
| Cl2 | C14 | 1.722689 |
| O3 | C15 | 1.425496 |
| O3 | C13 | 1.344018 |
| O4 | C13 | 1.203377 |
| O5 | C20 | 1.363644 |
| O5 | C23 | 1.369896 |
| N6 | C17 | 1.148481 |
| C7 | C8 | 1.500537 |
| C7 | C11 | 1.509576 |
| C7 | C9 | 1.517055 |
| C7 | C10 | 1.508621 |
| C8 | C12 | 1.467557 |
| C8 | H29 | 1.083951 |
| C8 | C9 | 1.518059 |
| C9 | H30 | 1.083831 |
| C9 | C13 | 1.472294 |
| C10 | H31 | 1.087218 |
| C10 | H32 | 1.091637 |
| C10 | H33 | 1.091551 |
| C11 | H36 | 1.089230 |
| C11 | H34 | 1.091359 |
| C11 | H35 | 1.091137 |
| C12 | H37 | 1.083395 |
| C12 | C14 | 1.326613 |
| C15 | C16 | 1.507833 |
| C15 | H38 | 1.093762 |
| C15 | C17 | 1.464342 |
| C16 | C19 | 1.388639 |
| C16 | C18 | 1.389279 |
| C18 | C20 | 1.387125 |
| C18 | H39 | 1.084079 |
| C19 | C21 | 1.387195 |
| C19 | H40 | 1.081985 |
| C20 | C22 | 1.388392 |
| C21 | C22 | 1.385250 |
| C21 | H41 | 1.081834 |
| C22 | H42 | 1.082777 |
| C23 | C25 | 1.389769 |
| C23 | C24 | 1.387642 |
| C24 | C26 | 1.387527 |
| C24 | H43 | 1.082779 |
| C25 | H44 | 1.082741 |
| C25 | C27 | 1.387451 |
| C26 | H45 | 1.082352 |
| C26 | C28 | 1.387780 |
| C27 | H46 | 1.082304 |
| C27 | C28 | 1.388118 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.02962575Eh |
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 | -2050.68664010 | Eh |
| Nuclear Repulsion | 2670.88374047 | Eh |
| Electronic Energy | -4721.57038057 | Eh |
| One Electron Energy | -8117.17944557 | Eh |
| Two Electron Energy | 3395.60906500 | Eh |
| Potential Energy | -4095.16750161 | Eh |
| Kinetic Energy | 2044.48086151 | Eh |
| Virial Ratio | 2.00303538 | |
| Dispersion correction | -0.023026553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.51933 | 11.28863 | -0.23070 |
| y | 28.74117 | -28.62785 | 0.11332 |
| z | 23.14366 | -21.26061 | 1.88305 |
| μ [Debye] | 4.83072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6866401 | Eh |
| Final Single Point Energy | -2050.70966666 | |
| CPCM Dielectric | -0.02962575 | Eh |
| Nuclear Repulsion | 2670.88374047 | Eh |
| Dispersion correction | -0.023026553 | Eh |
Report data
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