GENERAL INFO
| Title: | Cypermethrin_beta_CONF267_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457411 |
| 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 | 1.721731 |
| Cl2 | C14 | 1.722643 |
| O3 | C13 | 1.344577 |
| O3 | C15 | 1.421637 |
| O4 | C13 | 1.205327 |
| O5 | C23 | 1.374887 |
| O5 | C20 | 1.367062 |
| N6 | C17 | 1.150096 |
| C7 | C10 | 1.508161 |
| C7 | C8 | 1.500809 |
| C7 | C11 | 1.508782 |
| C7 | C9 | 1.517483 |
| C8 | H29 | 1.083918 |
| C8 | C9 | 1.515699 |
| C8 | C12 | 1.467496 |
| C9 | H30 | 1.084008 |
| C9 | C13 | 1.471661 |
| C10 | H32 | 1.091024 |
| C10 | H33 | 1.087662 |
| C10 | H31 | 1.091323 |
| C11 | H36 | 1.091060 |
| C11 | H34 | 1.089047 |
| C11 | H35 | 1.091276 |
| C12 | H37 | 1.083457 |
| C12 | C14 | 1.326873 |
| C15 | C17 | 1.463776 |
| C15 | C16 | 1.510482 |
| C15 | H38 | 1.094984 |
| C16 | C19 | 1.386422 |
| C16 | C18 | 1.388967 |
| C18 | H39 | 1.083855 |
| C18 | C20 | 1.386315 |
| C19 | H40 | 1.082287 |
| C19 | C21 | 1.387572 |
| C20 | C22 | 1.391129 |
| C21 | C22 | 1.385365 |
| C21 | H41 | 1.081609 |
| C22 | H42 | 1.082172 |
| C23 | C24 | 1.386691 |
| C23 | C25 | 1.389425 |
| C24 | C26 | 1.388240 |
| C24 | H43 | 1.082527 |
| C25 | C27 | 1.387322 |
| C25 | H44 | 1.082799 |
| C26 | H45 | 1.082029 |
| C26 | C28 | 1.387851 |
| C27 | H46 | 1.082038 |
| C27 | C28 | 1.388914 |
| C28 | H47 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.03747319Eh |
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 | -2050.67304291 | Eh |
| Nuclear Repulsion | 2718.83806419 | Eh |
| Electronic Energy | -4769.51110710 | Eh |
| One Electron Energy | -8213.27225183 | Eh |
| Two Electron Energy | 3443.76114473 | Eh |
| Potential Energy | -4095.12515303 | Eh |
| Kinetic Energy | 2044.45211012 | Eh |
| Virial Ratio | 2.00304284 | |
| Dispersion correction | -0.022873756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.18252 | -17.83521 | -0.65269 |
| y | -1.75356 | 1.45245 | -0.30111 |
| z | -1.94636 | 2.70957 | 0.76321 |
| μ [Debye] | 2.66485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67304291 | Eh |
| Final Single Point Energy | -2050.69591667 | |
| CPCM Dielectric | -0.03747319 | Eh |
| Nuclear Repulsion | 2718.83806419 | Eh |
| Dispersion correction | -0.022873756 | Eh |
Report data
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