GENERAL INFO
| Title: | Cypermethrin_beta_CONF334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421901 |
| 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 | 1.721478 |
| Cl2 | C14 | 1.722616 |
| O3 | C13 | 1.339782 |
| O3 | C15 | 1.425377 |
| O4 | C13 | 1.204036 |
| O5 | C20 | 1.363117 |
| O5 | C23 | 1.369487 |
| N6 | C17 | 1.148293 |
| C7 | C10 | 1.509270 |
| C7 | C9 | 1.515410 |
| C7 | C11 | 1.508945 |
| C7 | C8 | 1.505901 |
| C8 | C9 | 1.512161 |
| C8 | C12 | 1.468460 |
| C8 | H29 | 1.083232 |
| C9 | H30 | 1.084728 |
| C9 | C13 | 1.476113 |
| C10 | H33 | 1.091636 |
| C10 | H32 | 1.087832 |
| C10 | H31 | 1.091383 |
| C11 | H35 | 1.091236 |
| C11 | H34 | 1.091506 |
| C11 | H36 | 1.089394 |
| C12 | H37 | 1.083622 |
| C12 | C14 | 1.326998 |
| C15 | C16 | 1.508754 |
| C15 | C17 | 1.464007 |
| C15 | H38 | 1.094218 |
| C16 | C19 | 1.387639 |
| C16 | C18 | 1.390826 |
| C18 | C20 | 1.387134 |
| C18 | H39 | 1.084275 |
| C19 | C21 | 1.387946 |
| C19 | H40 | 1.082140 |
| C20 | C22 | 1.389633 |
| C21 | H41 | 1.081833 |
| C21 | C22 | 1.384373 |
| C22 | H42 | 1.082740 |
| C23 | C24 | 1.389590 |
| C23 | C25 | 1.387489 |
| C24 | H43 | 1.082904 |
| C24 | C26 | 1.387308 |
| C25 | H44 | 1.082860 |
| C25 | C27 | 1.387553 |
| C26 | H45 | 1.082322 |
| C26 | C28 | 1.388477 |
| C27 | C28 | 1.387849 |
| C27 | H46 | 1.082331 |
| C28 | H47 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03155916Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68453342 | Eh |
| Nuclear Repulsion | 2779.40533843 | Eh |
| Electronic Energy | -4830.08987185 | Eh |
| One Electron Energy | -8334.08873796 | Eh |
| Two Electron Energy | 3503.99886611 | Eh |
| Potential Energy | -4095.15679874 | Eh |
| Kinetic Energy | 2044.47226533 | Eh |
| Virial Ratio | 2.00303857 | |
| Dispersion correction | -0.025230862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.18413 | -18.80268 | 0.38145 |
| y | 13.02904 | -13.39222 | -0.36318 |
| z | 23.39257 | -21.52772 | 1.86485 |
| μ [Debye] | 4.92550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68453342 | Eh |
| Final Single Point Energy | -2050.70976428 | |
| CPCM Dielectric | -0.03155916 | Eh |
| Nuclear Repulsion | 2779.40533843 | Eh |
| Dispersion correction | -0.025230862 | Eh |
Report data
This HTML file
