GENERAL INFO
| Title: | Cypermethrin_theta_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421390 |
| 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 | 1.721267 |
| Cl2 | C14 | 1.722407 |
| O3 | C13 | 1.343720 |
| O3 | C15 | 1.422093 |
| O4 | C13 | 1.203451 |
| O5 | C20 | 1.361750 |
| O5 | C23 | 1.369466 |
| N6 | C17 | 1.148633 |
| C7 | C9 | 1.518012 |
| C7 | C8 | 1.501309 |
| C7 | C10 | 1.508476 |
| C7 | C11 | 1.509144 |
| C8 | C9 | 1.515280 |
| C8 | H29 | 1.084134 |
| C8 | C12 | 1.467203 |
| C9 | H30 | 1.084093 |
| C9 | C13 | 1.472050 |
| C10 | H32 | 1.091485 |
| C10 | H31 | 1.091728 |
| C10 | H33 | 1.087514 |
| C11 | H34 | 1.089285 |
| C11 | H36 | 1.091303 |
| C11 | H35 | 1.091591 |
| C12 | C14 | 1.326721 |
| C12 | H37 | 1.083461 |
| C15 | C16 | 1.510500 |
| C15 | C17 | 1.464706 |
| C15 | H38 | 1.094907 |
| C16 | C19 | 1.386214 |
| C16 | C18 | 1.390503 |
| C18 | C20 | 1.387069 |
| C18 | H39 | 1.083838 |
| C19 | C21 | 1.388255 |
| C19 | H40 | 1.082306 |
| C20 | C22 | 1.390665 |
| C21 | C22 | 1.384049 |
| C21 | H41 | 1.081906 |
| C22 | H42 | 1.082734 |
| C23 | C24 | 1.389864 |
| C23 | C25 | 1.387504 |
| C24 | C26 | 1.387608 |
| C24 | H43 | 1.082873 |
| C25 | C27 | 1.387493 |
| C25 | H44 | 1.082800 |
| C26 | C28 | 1.388459 |
| C26 | H45 | 1.082397 |
| C27 | H46 | 1.082346 |
| C27 | C28 | 1.387734 |
| C28 | H47 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.03076592Eh |
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 | -2050.68660143 | Eh |
| Nuclear Repulsion | 2722.04346776 | Eh |
| Electronic Energy | -4772.73006919 | Eh |
| One Electron Energy | -8219.46007222 | Eh |
| Two Electron Energy | 3446.73000303 | Eh |
| Potential Energy | -4095.16259469 | Eh |
| Kinetic Energy | 2044.47599326 | Eh |
| Virial Ratio | 2.00303775 | |
| Dispersion correction | -0.023724169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.99461 | 4.52064 | 0.52603 |
| y | 34.18814 | -33.74187 | 0.44626 |
| z | 17.22477 | -15.92206 | 1.30270 |
| μ [Debye] | 3.74680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68660143 | Eh |
| Final Single Point Energy | -2050.7103256 | |
| CPCM Dielectric | -0.03076592 | Eh |
| Nuclear Repulsion | 2722.04346776 | Eh |
| Dispersion correction | -0.023724169 | Eh |
Report data
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