GENERAL INFO
| Title: | Cypermethrin_beta_CONF328_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457432 |
| 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 | 1.721561 |
| Cl2 | C14 | 1.722677 |
| O3 | C13 | 1.337664 |
| O3 | C15 | 1.425131 |
| O4 | C13 | 1.206964 |
| O5 | C20 | 1.367971 |
| O5 | C23 | 1.375497 |
| N6 | C17 | 1.150006 |
| C7 | C10 | 1.508494 |
| C7 | C9 | 1.516268 |
| C7 | C11 | 1.509219 |
| C7 | C8 | 1.503887 |
| C8 | C9 | 1.512491 |
| C8 | C12 | 1.468439 |
| C8 | H29 | 1.083250 |
| C9 | H30 | 1.084549 |
| C9 | C13 | 1.475175 |
| C10 | H32 | 1.091427 |
| C10 | H33 | 1.091031 |
| C10 | H31 | 1.087646 |
| C11 | H34 | 1.091027 |
| C11 | H36 | 1.091376 |
| C11 | H35 | 1.089108 |
| C12 | H37 | 1.083678 |
| C12 | C14 | 1.326728 |
| C15 | C16 | 1.508681 |
| C15 | H38 | 1.094617 |
| C15 | C17 | 1.463642 |
| C16 | C19 | 1.386902 |
| C16 | C18 | 1.389774 |
| C18 | C20 | 1.386728 |
| C18 | H39 | 1.084001 |
| C19 | C21 | 1.387531 |
| C19 | H40 | 1.082004 |
| C20 | C22 | 1.389038 |
| C21 | H41 | 1.081410 |
| C21 | C22 | 1.385113 |
| C22 | H42 | 1.082314 |
| C23 | C25 | 1.386321 |
| C23 | C24 | 1.389438 |
| C24 | H43 | 1.082643 |
| C24 | C26 | 1.387043 |
| C25 | C27 | 1.388320 |
| C25 | H44 | 1.082399 |
| C26 | H45 | 1.081935 |
| C26 | C28 | 1.388909 |
| C27 | H46 | 1.081900 |
| C27 | C28 | 1.387742 |
| C28 | H47 | 1.081694 |
Solvation input
| CPCM Dielectric | -0.03803824Eh |
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 | -2050.67074247 | Eh |
| Nuclear Repulsion | 2785.67804427 | Eh |
| Electronic Energy | -4836.34878674 | Eh |
| One Electron Energy | -8346.67887743 | Eh |
| Two Electron Energy | 3510.33009069 | Eh |
| Potential Energy | -4095.13128297 | Eh |
| Kinetic Energy | 2044.46054050 | Eh |
| Virial Ratio | 2.00303757 | |
| Dispersion correction | -0.025460853 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.91796 | -16.69503 | 0.22293 |
| y | 16.43329 | -16.73196 | -0.29867 |
| z | 23.82682 | -22.11987 | 1.70694 |
| μ [Debye] | 4.44092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67074247 | Eh |
| Final Single Point Energy | -2050.69620332 | |
| CPCM Dielectric | -0.03803824 | Eh |
| Nuclear Repulsion | 2785.67804427 | Eh |
| Dispersion correction | -0.025460853 | Eh |
Report data
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