GENERAL INFO
| Title: | Cypermethrin_beta_CONF271_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457246 |
| 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 | 1.720870 |
| Cl2 | C14 | 1.723206 |
| O3 | C13 | 1.342504 |
| O3 | C15 | 1.423581 |
| O4 | C13 | 1.203446 |
| O5 | C23 | 1.370351 |
| O5 | C20 | 1.361331 |
| N6 | C17 | 1.148307 |
| C7 | C9 | 1.516939 |
| C7 | C10 | 1.508387 |
| C7 | C11 | 1.509379 |
| C7 | C8 | 1.502565 |
| C8 | C9 | 1.514000 |
| C8 | H29 | 1.084113 |
| C8 | C12 | 1.467883 |
| C9 | H30 | 1.084377 |
| C9 | C13 | 1.473663 |
| C10 | H33 | 1.087982 |
| C10 | H31 | 1.091767 |
| C10 | H32 | 1.091602 |
| C11 | H35 | 1.091704 |
| C11 | H36 | 1.091339 |
| C11 | H34 | 1.089531 |
| C12 | C14 | 1.326961 |
| C12 | H37 | 1.083389 |
| C15 | C16 | 1.509946 |
| C15 | H38 | 1.094877 |
| C15 | C17 | 1.464801 |
| C16 | C18 | 1.385381 |
| C16 | C19 | 1.390488 |
| C18 | C20 | 1.389389 |
| C18 | H39 | 1.083491 |
| C19 | H40 | 1.083162 |
| C19 | C21 | 1.385053 |
| C20 | C22 | 1.388721 |
| C21 | H41 | 1.081940 |
| C21 | C22 | 1.387994 |
| C22 | H42 | 1.082401 |
| C23 | C25 | 1.389325 |
| C23 | C24 | 1.386489 |
| C24 | H43 | 1.082817 |
| C24 | C26 | 1.388087 |
| C25 | H44 | 1.083053 |
| C25 | C27 | 1.387121 |
| C26 | H45 | 1.082371 |
| C26 | C28 | 1.387589 |
| C27 | H46 | 1.082370 |
| C27 | C28 | 1.388991 |
| C28 | H47 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.03126023Eh |
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 | -2050.68681291 | Eh |
| Nuclear Repulsion | 2679.66705888 | Eh |
| Electronic Energy | -4730.35387180 | Eh |
| One Electron Energy | -8134.82883957 | Eh |
| Two Electron Energy | 3404.47496777 | Eh |
| Potential Energy | -4095.15989012 | Eh |
| Kinetic Energy | 2044.47307720 | Eh |
| Virial Ratio | 2.00303928 | |
| Dispersion correction | -0.022722115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.01995 | -18.90076 | -0.88080 |
| y | 3.09872 | -3.06559 | 0.03313 |
| z | 8.97762 | -9.31454 | -0.33692 |
| μ [Debye] | 2.39850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68681291 | Eh |
| Final Single Point Energy | -2050.70953503 | |
| CPCM Dielectric | -0.03126023 | Eh |
| Nuclear Repulsion | 2679.66705888 | Eh |
| Dispersion correction | -0.022722115 | Eh |
Report data
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