GENERAL INFO
| Title: | Cypermethrin_theta_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457711 |
| 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 | 1.721990 |
| Cl2 | C14 | 1.722297 |
| O3 | C13 | 1.340004 |
| O3 | C15 | 1.417749 |
| O4 | C13 | 1.204166 |
| O5 | C23 | 1.370849 |
| O5 | C20 | 1.360974 |
| N6 | C17 | 1.148419 |
| C7 | C11 | 1.510557 |
| C7 | C9 | 1.515584 |
| C7 | C8 | 1.498017 |
| C7 | C10 | 1.510126 |
| C8 | C12 | 1.466767 |
| C8 | C9 | 1.527084 |
| C8 | H29 | 1.083334 |
| C9 | H30 | 1.083995 |
| C9 | C13 | 1.472312 |
| C10 | H33 | 1.086480 |
| C10 | H32 | 1.091016 |
| C10 | H31 | 1.091565 |
| C11 | H36 | 1.089229 |
| C11 | H35 | 1.090968 |
| C11 | H34 | 1.091199 |
| C12 | C14 | 1.327228 |
| C12 | H37 | 1.083202 |
| C15 | H38 | 1.094926 |
| C15 | C17 | 1.464375 |
| C15 | C16 | 1.511516 |
| C16 | C18 | 1.384682 |
| C16 | C19 | 1.390306 |
| C18 | C20 | 1.389596 |
| C18 | H39 | 1.083535 |
| C19 | H40 | 1.082460 |
| C19 | C21 | 1.385043 |
| C20 | C22 | 1.388958 |
| C21 | H41 | 1.081939 |
| C21 | C22 | 1.387873 |
| C22 | H42 | 1.081912 |
| C23 | C24 | 1.387246 |
| C23 | C25 | 1.389637 |
| C24 | C26 | 1.387945 |
| C24 | H43 | 1.082975 |
| C25 | C27 | 1.386939 |
| C25 | H44 | 1.083127 |
| C26 | C28 | 1.387590 |
| C26 | H45 | 1.082524 |
| C27 | H46 | 1.082361 |
| C27 | C28 | 1.389018 |
| C28 | H47 | 1.081958 |
Solvation input
| CPCM Dielectric | -0.03203727Eh |
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 | -2050.68370121 | Eh |
| Nuclear Repulsion | 2727.17548235 | Eh |
| Electronic Energy | -4777.85918356 | Eh |
| One Electron Energy | -8229.54178691 | Eh |
| Two Electron Energy | 3451.68260336 | Eh |
| Potential Energy | -4095.16174487 | Eh |
| Kinetic Energy | 2044.47804366 | Eh |
| Virial Ratio | 2.00303533 | |
| Dispersion correction | -0.024302874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.71810 | 14.01463 | 1.29653 |
| y | 3.36228 | -3.83523 | -0.47295 |
| z | 16.17403 | -15.55920 | 0.61483 |
| μ [Debye] | 3.84029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68370121 | Eh |
| Final Single Point Energy | -2050.70800408 | |
| CPCM Dielectric | -0.03203727 | Eh |
| Nuclear Repulsion | 2727.17548235 | Eh |
| Dispersion correction | -0.024302874 | Eh |
Report data
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