GENERAL INFO
| Title: | Cypermethrin_theta_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421397 |
| 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 | 1.721471 |
| Cl2 | C14 | 1.722541 |
| O3 | C15 | 1.419922 |
| O3 | C13 | 1.344416 |
| O4 | C13 | 1.202812 |
| O5 | C20 | 1.362725 |
| O5 | C23 | 1.369598 |
| N6 | C17 | 1.148736 |
| C7 | C8 | 1.503677 |
| C7 | C9 | 1.518375 |
| C7 | C10 | 1.508507 |
| C7 | C11 | 1.508958 |
| C8 | C12 | 1.468212 |
| C8 | H29 | 1.084303 |
| C8 | C9 | 1.510788 |
| C9 | H30 | 1.084586 |
| C9 | C13 | 1.472984 |
| C10 | H31 | 1.092038 |
| C10 | H33 | 1.088103 |
| C10 | H32 | 1.091465 |
| C11 | H36 | 1.091643 |
| C11 | H34 | 1.091363 |
| C11 | H35 | 1.089183 |
| C12 | C14 | 1.326659 |
| C12 | H37 | 1.083609 |
| C15 | H38 | 1.095176 |
| C15 | C17 | 1.464211 |
| C15 | C16 | 1.512805 |
| C16 | C18 | 1.388945 |
| C16 | C19 | 1.386621 |
| C18 | C20 | 1.386409 |
| C18 | H39 | 1.083672 |
| C19 | H40 | 1.082568 |
| C19 | C21 | 1.388095 |
| C20 | C22 | 1.390934 |
| C21 | C22 | 1.385436 |
| C21 | H41 | 1.081921 |
| C22 | H42 | 1.082559 |
| C23 | C24 | 1.389368 |
| C23 | C25 | 1.387103 |
| C24 | C26 | 1.387313 |
| C24 | H43 | 1.083083 |
| C25 | H44 | 1.082884 |
| C25 | C27 | 1.387671 |
| C26 | C28 | 1.388760 |
| C26 | H45 | 1.082363 |
| C27 | C28 | 1.387744 |
| C27 | H46 | 1.082408 |
| C28 | H47 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03158988Eh |
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 | -2050.68649721 | Eh |
| Nuclear Repulsion | 2696.48828064 | Eh |
| Electronic Energy | -4747.17477785 | Eh |
| One Electron Energy | -8168.33032056 | Eh |
| Two Electron Energy | 3421.15554271 | Eh |
| Potential Energy | -4095.15941777 | Eh |
| Kinetic Energy | 2044.47292056 | Eh |
| Virial Ratio | 2.00303921 | |
| Dispersion correction | -0.024073184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.12741 | 0.88282 | 0.75541 |
| y | 42.43228 | -41.21738 | 1.21490 |
| z | 6.17588 | -5.15395 | 1.02192 |
| μ [Debye] | 4.46875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68649721 | Eh |
| Final Single Point Energy | -2050.71057039 | |
| CPCM Dielectric | -0.03158988 | Eh |
| Nuclear Repulsion | 2696.48828064 | Eh |
| Dispersion correction | -0.024073184 | Eh |
Report data
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