GENERAL INFO
| Title: | Cypermethrin_beta_CONF269_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457412 |
| 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 | 1.721174 |
| Cl2 | C14 | 1.722436 |
| O3 | C15 | 1.419712 |
| O3 | C13 | 1.344799 |
| O4 | C13 | 1.205165 |
| O5 | C23 | 1.376367 |
| O5 | C20 | 1.365118 |
| N6 | C17 | 1.150124 |
| C7 | C10 | 1.508347 |
| C7 | C11 | 1.509504 |
| C7 | C8 | 1.500533 |
| C7 | C9 | 1.517588 |
| C8 | C12 | 1.467486 |
| C8 | H29 | 1.083921 |
| C8 | C9 | 1.517241 |
| C9 | H30 | 1.083977 |
| C9 | C13 | 1.471433 |
| C10 | H31 | 1.087248 |
| C10 | H32 | 1.091076 |
| C10 | H33 | 1.090831 |
| C11 | H36 | 1.091156 |
| C11 | H34 | 1.090864 |
| C11 | H35 | 1.089106 |
| C12 | C14 | 1.326678 |
| C12 | H37 | 1.083386 |
| C15 | C16 | 1.511748 |
| C15 | H38 | 1.095031 |
| C15 | C17 | 1.463965 |
| C16 | C18 | 1.385164 |
| C16 | C19 | 1.389671 |
| C18 | H39 | 1.083454 |
| C18 | C20 | 1.389172 |
| C19 | C21 | 1.385782 |
| C19 | H40 | 1.082129 |
| C20 | C22 | 1.388612 |
| C21 | C22 | 1.388211 |
| C21 | H41 | 1.081583 |
| C22 | H42 | 1.082095 |
| C23 | C25 | 1.388611 |
| C23 | C24 | 1.385904 |
| C24 | H43 | 1.082621 |
| C24 | C26 | 1.388724 |
| C25 | H44 | 1.082816 |
| C25 | C27 | 1.387066 |
| C26 | H45 | 1.082023 |
| C26 | C28 | 1.387532 |
| C27 | H46 | 1.081937 |
| C27 | C28 | 1.389389 |
| C28 | H47 | 1.081757 |
Solvation input
| CPCM Dielectric | -0.03771516Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67295875 | Eh |
| Nuclear Repulsion | 2668.32377713 | Eh |
| Electronic Energy | -4718.99673588 | Eh |
| One Electron Energy | -8112.22450615 | Eh |
| Two Electron Energy | 3393.22777026 | Eh |
| Potential Energy | -4095.12658029 | Eh |
| Kinetic Energy | 2044.45362154 | Eh |
| Virial Ratio | 2.00304205 | |
| Dispersion correction | -0.022654079 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.96948 | -18.97112 | -1.00164 |
| y | 3.88454 | -4.08416 | -0.19962 |
| z | 12.10491 | -12.18887 | -0.08395 |
| μ [Debye] | 2.60479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67295875 | Eh |
| Final Single Point Energy | -2050.69561283 | |
| CPCM Dielectric | -0.03771516 | Eh |
| Nuclear Repulsion | 2668.32377713 | Eh |
| Dispersion correction | -0.022654079 | Eh |
Report data
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