GENERAL INFO
| Title: | Cypermethrin_beta_CONF301_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457425 |
| 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 | 1.721881 |
| Cl2 | C14 | 1.722906 |
| O3 | C15 | 1.427474 |
| O3 | C13 | 1.338636 |
| O4 | C13 | 1.207063 |
| O5 | C23 | 1.374969 |
| O5 | C20 | 1.368535 |
| N6 | C17 | 1.149766 |
| C7 | C8 | 1.504552 |
| C7 | C9 | 1.516571 |
| C7 | C11 | 1.508299 |
| C7 | C10 | 1.509391 |
| C8 | C12 | 1.468401 |
| C8 | C9 | 1.513128 |
| C8 | H29 | 1.082965 |
| C9 | H30 | 1.084396 |
| C9 | C13 | 1.473480 |
| C10 | H32 | 1.090976 |
| C10 | H31 | 1.091551 |
| C10 | H33 | 1.087417 |
| C11 | H35 | 1.089017 |
| C11 | H34 | 1.091091 |
| C11 | H36 | 1.091195 |
| C12 | H37 | 1.083671 |
| C12 | C14 | 1.326706 |
| C15 | C16 | 1.508770 |
| C15 | C17 | 1.462799 |
| C15 | H38 | 1.093897 |
| C16 | C18 | 1.386339 |
| C16 | C19 | 1.391081 |
| C18 | C20 | 1.388773 |
| C18 | H39 | 1.082633 |
| C19 | H40 | 1.083025 |
| C19 | C21 | 1.385262 |
| C20 | C22 | 1.386319 |
| C21 | H41 | 1.081511 |
| C21 | C22 | 1.387846 |
| C22 | H42 | 1.082383 |
| C23 | C24 | 1.387039 |
| C23 | C25 | 1.390175 |
| C24 | H43 | 1.082535 |
| C24 | C26 | 1.387729 |
| C25 | H44 | 1.082721 |
| C25 | C27 | 1.387499 |
| C26 | H45 | 1.081998 |
| C26 | C28 | 1.388053 |
| C27 | C28 | 1.388638 |
| C27 | H46 | 1.082124 |
| C28 | H47 | 1.081639 |
Solvation input
| CPCM Dielectric | -0.03740768Eh |
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 | -2050.67056767 | Eh |
| Nuclear Repulsion | 2772.28314391 | Eh |
| Electronic Energy | -4822.95371158 | Eh |
| One Electron Energy | -8319.63615259 | Eh |
| Two Electron Energy | 3496.68244101 | Eh |
| Potential Energy | -4095.12706646 | Eh |
| Kinetic Energy | 2044.45649879 | Eh |
| Virial Ratio | 2.00303947 | |
| Dispersion correction | -0.025907414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.33558 | -1.91164 | -1.57607 |
| y | 38.63333 | -37.02347 | 1.60986 |
| z | -1.79258 | 1.04803 | -0.74455 |
| μ [Debye] | 6.03108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67056767 | Eh |
| Final Single Point Energy | -2050.69647509 | |
| CPCM Dielectric | -0.03740768 | Eh |
| Nuclear Repulsion | 2772.28314391 | Eh |
| Dispersion correction | -0.025907414 | Eh |
Report data
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