GENERAL INFO
| Title: | Cypermethrin_theta_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421385 |
| 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 | 1.721570 |
| Cl2 | C14 | 1.722939 |
| O3 | C15 | 1.420234 |
| O3 | C13 | 1.344500 |
| O4 | C13 | 1.203026 |
| O5 | C20 | 1.363044 |
| O5 | C23 | 1.369493 |
| N6 | C17 | 1.148337 |
| C7 | C10 | 1.508690 |
| C7 | C11 | 1.509148 |
| C7 | C8 | 1.502556 |
| C7 | C9 | 1.518437 |
| C8 | C12 | 1.468775 |
| C8 | H29 | 1.084279 |
| C8 | C9 | 1.513718 |
| C9 | H30 | 1.084263 |
| C9 | C13 | 1.472160 |
| C10 | H33 | 1.091963 |
| C10 | H32 | 1.087912 |
| C10 | H31 | 1.091621 |
| C11 | H34 | 1.091364 |
| C11 | H36 | 1.091703 |
| C11 | H35 | 1.089204 |
| C12 | C14 | 1.326781 |
| C12 | H37 | 1.083587 |
| C15 | H38 | 1.095063 |
| C15 | C17 | 1.464943 |
| C15 | C16 | 1.512234 |
| C16 | C18 | 1.389370 |
| C16 | C19 | 1.386471 |
| C18 | C20 | 1.386631 |
| C18 | H39 | 1.083792 |
| C19 | H40 | 1.082560 |
| C19 | C21 | 1.387974 |
| C20 | C22 | 1.391248 |
| C21 | C22 | 1.385374 |
| C21 | H41 | 1.081925 |
| C22 | H42 | 1.082576 |
| C23 | C24 | 1.389431 |
| C23 | C25 | 1.387226 |
| C24 | C26 | 1.387457 |
| C24 | H43 | 1.083160 |
| C25 | H44 | 1.082835 |
| C25 | C27 | 1.387707 |
| C26 | C28 | 1.388689 |
| C26 | H45 | 1.082399 |
| C27 | C28 | 1.387693 |
| C27 | H46 | 1.082462 |
| C28 | H47 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03149449Eh |
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 | -2050.68688624 | Eh |
| Nuclear Repulsion | 2682.82385100 | Eh |
| Electronic Energy | -4733.51073725 | Eh |
| One Electron Energy | -8141.02858108 | Eh |
| Two Electron Energy | 3407.51784383 | Eh |
| Potential Energy | -4095.15191777 | Eh |
| Kinetic Energy | 2044.46503153 | Eh |
| Virial Ratio | 2.00304327 | |
| Dispersion correction | -0.023575064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.18842 | -0.42268 | 0.76574 |
| y | 42.45287 | -41.28388 | 1.16899 |
| z | 9.93912 | -8.70854 | 1.23058 |
| μ [Debye] | 4.73295 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68688624 | Eh |
| Final Single Point Energy | -2050.71046131 | |
| CPCM Dielectric | -0.03149449 | Eh |
| Nuclear Repulsion | 2682.823851 | Eh |
| Dispersion correction | -0.023575064 | Eh |
Report data
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