GENERAL INFO
| Title: | Cypermethrin_beta_CONF222_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421786 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721498 |
| Cl2 | C14 | 1.722332 |
| O3 | C15 | 1.425566 |
| O3 | C13 | 1.343669 |
| O4 | C13 | 1.205749 |
| O5 | C20 | 1.365640 |
| O5 | C23 | 1.376667 |
| N6 | C17 | 1.150075 |
| C7 | C10 | 1.508404 |
| C7 | C11 | 1.508591 |
| C7 | C8 | 1.502034 |
| C7 | C9 | 1.517379 |
| C8 | C12 | 1.467786 |
| C8 | H29 | 1.083996 |
| C8 | C9 | 1.514266 |
| C9 | C13 | 1.472324 |
| C9 | H30 | 1.084085 |
| C10 | H33 | 1.091187 |
| C10 | H32 | 1.091465 |
| C10 | H31 | 1.088021 |
| C11 | H34 | 1.091319 |
| C11 | H36 | 1.089018 |
| C11 | H35 | 1.091051 |
| C12 | C14 | 1.327275 |
| C12 | H37 | 1.083537 |
| C15 | C17 | 1.463732 |
| C15 | H38 | 1.094579 |
| C15 | C16 | 1.509816 |
| C16 | C19 | 1.389631 |
| C16 | C18 | 1.387843 |
| C18 | H39 | 1.082791 |
| C18 | C20 | 1.389773 |
| C19 | C21 | 1.386077 |
| C19 | H40 | 1.083036 |
| C20 | C22 | 1.388735 |
| C21 | H41 | 1.081588 |
| C21 | C22 | 1.386108 |
| C22 | H42 | 1.082480 |
| C23 | C24 | 1.386097 |
| C23 | C25 | 1.388922 |
| C24 | H43 | 1.082613 |
| C24 | C26 | 1.388685 |
| C25 | H44 | 1.083052 |
| C25 | C27 | 1.387051 |
| C26 | H45 | 1.082128 |
| C26 | C28 | 1.387724 |
| C27 | H46 | 1.082032 |
| C27 | C28 | 1.389475 |
| C28 | H47 | 1.081731 |
Solvation input
| CPCM Dielectric | -0.03686052Eh |
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 | -2050.67320098 | Eh |
| Nuclear Repulsion | 2703.07861056 | Eh |
| Electronic Energy | -4753.75181154 | Eh |
| One Electron Energy | -8181.83502846 | Eh |
| Two Electron Energy | 3428.08321692 | Eh |
| Potential Energy | -4095.11625380 | Eh |
| Kinetic Energy | 2044.44305282 | Eh |
| Virial Ratio | 2.00304736 | |
| Dispersion correction | -0.022968756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.56186 | -16.00172 | -0.43985 |
| y | 1.79791 | -2.35315 | -0.55525 |
| z | 24.13755 | -23.69829 | 0.43926 |
| μ [Debye] | 2.11858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67320098 | Eh |
| Final Single Point Energy | -2050.69616974 | |
| CPCM Dielectric | -0.03686052 | Eh |
| Nuclear Repulsion | 2703.07861056 | Eh |
| Dispersion correction | -0.022968756 | Eh |
Report data
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