GENERAL INFO
| Title: | Cypermethrin_theta_CONF308_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457726 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721059 |
| Cl2 | C14 | 1.723108 |
| O3 | C13 | 1.343827 |
| O3 | C15 | 1.422540 |
| O4 | C13 | 1.204185 |
| O5 | C23 | 1.369077 |
| O5 | C20 | 1.362045 |
| N6 | C17 | 1.148547 |
| C7 | C11 | 1.509342 |
| C7 | C8 | 1.501685 |
| C7 | C10 | 1.508407 |
| C7 | C9 | 1.517639 |
| C8 | H29 | 1.084022 |
| C8 | C12 | 1.467819 |
| C8 | C9 | 1.515447 |
| C9 | H30 | 1.084239 |
| C9 | C13 | 1.473281 |
| C10 | H32 | 1.088207 |
| C10 | H31 | 1.091667 |
| C10 | H33 | 1.091884 |
| C11 | H35 | 1.091373 |
| C11 | H36 | 1.089340 |
| C11 | H34 | 1.091686 |
| C12 | H37 | 1.083391 |
| C12 | C14 | 1.327251 |
| C15 | C16 | 1.506174 |
| C15 | H38 | 1.093819 |
| C15 | C17 | 1.469199 |
| C16 | C18 | 1.386082 |
| C16 | C19 | 1.390588 |
| C18 | C20 | 1.388954 |
| C18 | H39 | 1.083606 |
| C19 | H40 | 1.083004 |
| C19 | C21 | 1.385111 |
| C20 | C22 | 1.388154 |
| C21 | H41 | 1.081974 |
| C21 | C22 | 1.388012 |
| C22 | H42 | 1.082532 |
| C23 | C24 | 1.387382 |
| C23 | C25 | 1.389550 |
| C24 | H43 | 1.082887 |
| C24 | C26 | 1.387453 |
| C25 | C27 | 1.387346 |
| C25 | H44 | 1.082857 |
| C26 | H45 | 1.082362 |
| C26 | C28 | 1.387855 |
| C27 | H46 | 1.082406 |
| C27 | C28 | 1.388466 |
| C28 | H47 | 1.081981 |
Solvation input
| CPCM Dielectric | -0.03369491Eh |
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 | -2050.68752425 | Eh |
| Nuclear Repulsion | 2606.90508209 | Eh |
| Electronic Energy | -4657.59260634 | Eh |
| One Electron Energy | -7989.09616559 | Eh |
| Two Electron Energy | 3331.50355924 | Eh |
| Potential Energy | -4095.15796443 | Eh |
| Kinetic Energy | 2044.47044018 | Eh |
| Virial Ratio | 2.00304093 | |
| Dispersion correction | -0.021955272 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.58498 | -6.78000 | 2.80498 |
| y | 38.02856 | -35.64198 | 2.38658 |
| z | 23.24801 | -22.18879 | 1.05922 |
| μ [Debye] | 9.74064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68752425 | Eh |
| Final Single Point Energy | -2050.70947952 | |
| CPCM Dielectric | -0.03369491 | Eh |
| Nuclear Repulsion | 2606.90508209 | Eh |
| Dispersion correction | -0.021955272 | Eh |
Report data
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