GENERAL INFO
| Title: | Cypermethrin_beta_CONF348_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457284 |
| 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 | 1.721406 |
| Cl2 | C14 | 1.723136 |
| O3 | C15 | 1.421677 |
| O3 | C13 | 1.339094 |
| O4 | C13 | 1.204591 |
| O5 | C20 | 1.359825 |
| O5 | C23 | 1.371851 |
| N6 | C17 | 1.148482 |
| C7 | C10 | 1.510168 |
| C7 | C8 | 1.501700 |
| C7 | C11 | 1.510284 |
| C7 | C9 | 1.516689 |
| C8 | C9 | 1.520166 |
| C8 | H29 | 1.083540 |
| C8 | C12 | 1.467761 |
| C9 | H30 | 1.084276 |
| C9 | C13 | 1.473564 |
| C10 | H31 | 1.087369 |
| C10 | H33 | 1.091617 |
| C10 | H32 | 1.091664 |
| C11 | H36 | 1.089306 |
| C11 | H35 | 1.091405 |
| C11 | H34 | 1.091592 |
| C12 | C14 | 1.327138 |
| C12 | H37 | 1.083528 |
| C15 | C16 | 1.511125 |
| C15 | C17 | 1.464856 |
| C15 | H38 | 1.094783 |
| C16 | C19 | 1.385282 |
| C16 | C18 | 1.390765 |
| C18 | C20 | 1.387331 |
| C18 | H39 | 1.082970 |
| C19 | C21 | 1.388882 |
| C19 | H40 | 1.082423 |
| C20 | C22 | 1.392060 |
| C21 | C22 | 1.382969 |
| C21 | H41 | 1.081975 |
| C22 | H42 | 1.082783 |
| C23 | C24 | 1.386074 |
| C23 | C25 | 1.388870 |
| C24 | C26 | 1.388474 |
| C24 | H43 | 1.082925 |
| C25 | H44 | 1.083224 |
| C25 | C27 | 1.386711 |
| C26 | H45 | 1.082369 |
| C26 | C28 | 1.387392 |
| C27 | H46 | 1.082304 |
| C27 | C28 | 1.389132 |
| C28 | H47 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.03232391Eh |
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 | -2050.68395485 | Eh |
| Nuclear Repulsion | 2801.81286533 | Eh |
| Electronic Energy | -4852.49682017 | Eh |
| One Electron Energy | -8378.78331020 | Eh |
| Two Electron Energy | 3526.28649003 | Eh |
| Potential Energy | -4095.15505022 | Eh |
| Kinetic Energy | 2044.47109537 | Eh |
| Virial Ratio | 2.00303886 | |
| Dispersion correction | -0.026163505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.65906 | -10.15996 | -0.50090 |
| y | 26.25889 | -25.84065 | 0.41824 |
| z | 22.56479 | -20.84654 | 1.71825 |
| μ [Debye] | 4.67178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68395485 | Eh |
| Final Single Point Energy | -2050.71011835 | |
| CPCM Dielectric | -0.03232391 | Eh |
| Nuclear Repulsion | 2801.81286533 | Eh |
| Dispersion correction | -0.026163505 | Eh |
Report data
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