GENERAL INFO
| Title: | Cypermethrin_theta_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457786 |
| 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 | 1.721593 |
| Cl2 | C14 | 1.722842 |
| O3 | C13 | 1.343374 |
| O3 | C15 | 1.424992 |
| O4 | C13 | 1.203876 |
| O5 | C20 | 1.363196 |
| O5 | C23 | 1.371017 |
| N6 | C17 | 1.148471 |
| C7 | C11 | 1.509981 |
| C7 | C8 | 1.499958 |
| C7 | C10 | 1.509133 |
| C7 | C9 | 1.516652 |
| C8 | H29 | 1.084089 |
| C8 | C12 | 1.467358 |
| C8 | C9 | 1.519364 |
| C9 | H30 | 1.083971 |
| C9 | C13 | 1.472447 |
| C10 | H32 | 1.091537 |
| C10 | H31 | 1.091671 |
| C10 | H33 | 1.087168 |
| C11 | H35 | 1.091300 |
| C11 | H36 | 1.089295 |
| C11 | H34 | 1.091595 |
| C12 | C14 | 1.327031 |
| C12 | H37 | 1.083516 |
| C15 | C16 | 1.508988 |
| C15 | H38 | 1.094622 |
| C15 | C17 | 1.464613 |
| C16 | C19 | 1.387303 |
| C16 | C18 | 1.390632 |
| C18 | C20 | 1.387061 |
| C18 | H39 | 1.084186 |
| C19 | C21 | 1.388043 |
| C19 | H40 | 1.082122 |
| C20 | C22 | 1.389938 |
| C21 | H41 | 1.081925 |
| C21 | C22 | 1.384625 |
| C22 | H42 | 1.082800 |
| C23 | C25 | 1.389901 |
| C23 | C24 | 1.386785 |
| C24 | C26 | 1.388148 |
| C24 | H43 | 1.082857 |
| C25 | H44 | 1.082983 |
| C25 | C27 | 1.386894 |
| C26 | H45 | 1.082379 |
| C26 | C28 | 1.387683 |
| C27 | H46 | 1.082388 |
| C27 | C28 | 1.388763 |
| C28 | H47 | 1.082040 |
Solvation input
| CPCM Dielectric | -0.03020898Eh |
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 | -2050.68703095 | Eh |
| Nuclear Repulsion | 2689.83514755 | Eh |
| Electronic Energy | -4740.52217850 | Eh |
| One Electron Energy | -8155.18040903 | Eh |
| Two Electron Energy | 3414.65823053 | Eh |
| Potential Energy | -4095.15527535 | Eh |
| Kinetic Energy | 2044.46824440 | Eh |
| Virial Ratio | 2.00304176 | |
| Dispersion correction | -0.023193919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.01625 | 6.30393 | 0.28767 |
| y | 31.03310 | -30.77712 | 0.25598 |
| z | 21.74591 | -20.15074 | 1.59517 |
| μ [Debye] | 4.17107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68703095 | Eh |
| Final Single Point Energy | -2050.71022487 | |
| CPCM Dielectric | -0.03020898 | Eh |
| Nuclear Repulsion | 2689.83514755 | Eh |
| Dispersion correction | -0.023193919 | Eh |
Report data
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