GENERAL INFO
| Title: | Cypermethrin_theta_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421419 |
| 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 | 1.721532 |
| Cl2 | C14 | 1.722926 |
| O3 | C13 | 1.343001 |
| O3 | C15 | 1.422533 |
| O4 | C13 | 1.203513 |
| O5 | C23 | 1.369214 |
| O5 | C20 | 1.361782 |
| N6 | C17 | 1.148360 |
| C7 | C9 | 1.518002 |
| C7 | C8 | 1.502691 |
| C7 | C11 | 1.508901 |
| C7 | C10 | 1.509082 |
| C8 | C9 | 1.512779 |
| C8 | H29 | 1.083906 |
| C8 | C12 | 1.467563 |
| C9 | C13 | 1.472979 |
| C9 | H30 | 1.084435 |
| C10 | H32 | 1.091292 |
| C10 | H33 | 1.087895 |
| C10 | H31 | 1.091794 |
| C11 | H34 | 1.089278 |
| C11 | H35 | 1.091643 |
| C11 | H36 | 1.091339 |
| C12 | C14 | 1.326879 |
| C12 | H37 | 1.083523 |
| C15 | C16 | 1.510867 |
| C15 | H38 | 1.094826 |
| C15 | C17 | 1.464274 |
| C16 | C18 | 1.385694 |
| C16 | C19 | 1.389841 |
| C18 | H39 | 1.083147 |
| C18 | C20 | 1.389498 |
| C19 | H40 | 1.083020 |
| C19 | C21 | 1.385582 |
| C20 | C22 | 1.387789 |
| C21 | H41 | 1.081937 |
| C21 | C22 | 1.386487 |
| C22 | H42 | 1.082714 |
| C23 | C25 | 1.387784 |
| C23 | C24 | 1.389972 |
| C24 | H43 | 1.083144 |
| C24 | C26 | 1.387669 |
| C25 | H44 | 1.082988 |
| C25 | C27 | 1.387453 |
| C26 | H45 | 1.082338 |
| C26 | C28 | 1.388499 |
| C27 | C28 | 1.387810 |
| C27 | H46 | 1.082511 |
| C28 | H47 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03112885Eh |
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 | -2050.68639644 | Eh |
| Nuclear Repulsion | 2735.29983635 | Eh |
| Electronic Energy | -4785.98623279 | Eh |
| One Electron Energy | -8245.82841254 | Eh |
| Two Electron Energy | 3459.84217976 | Eh |
| Potential Energy | -4095.16569630 | Eh |
| Kinetic Energy | 2044.47929987 | Eh |
| Virial Ratio | 2.00303603 | |
| Dispersion correction | -0.024315414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.87070 | 17.40768 | 0.53698 |
| y | 22.58207 | -22.44362 | 0.13845 |
| z | -13.67881 | 12.21927 | -1.45954 |
| μ [Debye] | 3.96860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68639644 | Eh |
| Final Single Point Energy | -2050.71071185 | |
| CPCM Dielectric | -0.03112885 | Eh |
| Nuclear Repulsion | 2735.29983635 | Eh |
| Dispersion correction | -0.024315414 | Eh |
Report data
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