GENERAL INFO
| Title: | Cypermethrin_beta_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457309 |
| 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 | 1.720635 |
| Cl2 | C14 | 1.719945 |
| O3 | C15 | 1.427409 |
| O3 | C13 | 1.345046 |
| O4 | C13 | 1.204486 |
| O5 | C23 | 1.369385 |
| O5 | C20 | 1.367410 |
| N6 | C17 | 1.148495 |
| C7 | C8 | 1.487416 |
| C7 | C10 | 1.507985 |
| C7 | C11 | 1.509520 |
| C7 | C9 | 1.520004 |
| C8 | H29 | 1.087940 |
| C8 | C12 | 1.478914 |
| C8 | C9 | 1.518005 |
| C9 | H30 | 1.083743 |
| C9 | C13 | 1.469538 |
| C10 | H32 | 1.091552 |
| C10 | H33 | 1.087293 |
| C10 | H31 | 1.091403 |
| C11 | H35 | 1.091222 |
| C11 | H36 | 1.090599 |
| C11 | H34 | 1.091614 |
| C12 | C14 | 1.325777 |
| C12 | H37 | 1.084208 |
| C15 | C17 | 1.463356 |
| C15 | H38 | 1.094199 |
| C15 | C16 | 1.509532 |
| C16 | C19 | 1.391921 |
| C16 | C18 | 1.385870 |
| C18 | H39 | 1.083045 |
| C18 | C20 | 1.388760 |
| C19 | H40 | 1.083262 |
| C19 | C21 | 1.385050 |
| C20 | C22 | 1.384861 |
| C21 | C22 | 1.388895 |
| C21 | H41 | 1.081919 |
| C22 | H42 | 1.082754 |
| C23 | C25 | 1.388528 |
| C23 | C24 | 1.390597 |
| C24 | C26 | 1.387978 |
| C24 | H43 | 1.082730 |
| C25 | C27 | 1.386942 |
| C25 | H44 | 1.082912 |
| C26 | C28 | 1.387827 |
| C26 | H45 | 1.082597 |
| C27 | H46 | 1.082407 |
| C27 | C28 | 1.388410 |
| C28 | H47 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.02961247Eh |
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 | -2050.68240995 | Eh |
| Nuclear Repulsion | 2934.65782659 | Eh |
| Electronic Energy | -4985.34023653 | Eh |
| One Electron Energy | -8644.93724456 | Eh |
| Two Electron Energy | 3659.59700802 | Eh |
| Potential Energy | -4095.16515720 | Eh |
| Kinetic Energy | 2044.48274725 | Eh |
| Virial Ratio | 2.00303239 | |
| Dispersion correction | -0.028628932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.17039 | 4.94380 | -2.22660 |
| y | -7.66904 | 7.26758 | -0.40147 |
| z | 23.76720 | -23.37924 | 0.38796 |
| μ [Debye] | 5.83475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68240995 | Eh |
| Final Single Point Energy | -2050.71103888 | |
| CPCM Dielectric | -0.02961247 | Eh |
| Nuclear Repulsion | 2934.65782659 | Eh |
| Dispersion correction | -0.028628932 | Eh |
Report data
This HTML file
