GENERAL INFO
| Title: | Cypermethrin_theta_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421388 |
| 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 | 1.720953 |
| Cl2 | C14 | 1.718896 |
| O3 | C13 | 1.342187 |
| O3 | C15 | 1.419721 |
| O4 | C13 | 1.204272 |
| O5 | C23 | 1.371162 |
| O5 | C20 | 1.362818 |
| N6 | C17 | 1.148608 |
| C7 | C10 | 1.508783 |
| C7 | C8 | 1.488623 |
| C7 | C11 | 1.510414 |
| C7 | C9 | 1.522755 |
| C8 | C12 | 1.478993 |
| C8 | H29 | 1.087188 |
| C8 | C9 | 1.516817 |
| C9 | C13 | 1.471756 |
| C9 | H30 | 1.084108 |
| C10 | H32 | 1.091622 |
| C10 | H33 | 1.087217 |
| C10 | H31 | 1.091345 |
| C11 | H35 | 1.091222 |
| C11 | H36 | 1.090607 |
| C11 | H34 | 1.091811 |
| C12 | C14 | 1.324969 |
| C12 | H37 | 1.084184 |
| C15 | C17 | 1.463847 |
| C15 | H38 | 1.093699 |
| C15 | C16 | 1.509622 |
| C16 | C19 | 1.386001 |
| C16 | C18 | 1.390906 |
| C18 | H39 | 1.083859 |
| C18 | C20 | 1.386598 |
| C19 | H40 | 1.082549 |
| C19 | C21 | 1.388869 |
| C20 | C22 | 1.391000 |
| C21 | C22 | 1.383964 |
| C21 | H41 | 1.081897 |
| C22 | H42 | 1.082711 |
| C23 | C25 | 1.386452 |
| C23 | C24 | 1.389324 |
| C24 | C26 | 1.386894 |
| C24 | H43 | 1.082459 |
| C25 | C27 | 1.388361 |
| C25 | H44 | 1.082881 |
| C26 | H45 | 1.082544 |
| C26 | C28 | 1.389163 |
| C27 | H46 | 1.082352 |
| C27 | C28 | 1.387527 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03026018Eh |
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 | -2050.68137137 | Eh |
| Nuclear Repulsion | 2954.98860967 | Eh |
| Electronic Energy | -5005.66998105 | Eh |
| One Electron Energy | -8684.87325155 | Eh |
| Two Electron Energy | 3679.20327050 | Eh |
| Potential Energy | -4095.16485763 | Eh |
| Kinetic Energy | 2044.48348626 | Eh |
| Virial Ratio | 2.00303152 | |
| Dispersion correction | -0.029530784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30906 | 1.34310 | 1.65216 |
| y | -8.20116 | 7.90562 | -0.29553 |
| z | -20.06688 | 20.21630 | 0.14941 |
| μ [Debye] | 4.28298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68137137 | Eh |
| Final Single Point Energy | -2050.71090216 | |
| CPCM Dielectric | -0.03026018 | Eh |
| Nuclear Repulsion | 2954.98860967 | Eh |
| Dispersion correction | -0.029530784 | Eh |
Report data
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