GENERAL INFO
| Title: | Cypermethrin_beta_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421879 |
| 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 | 1.721906 |
| Cl2 | C14 | 1.722276 |
| O3 | C13 | 1.343377 |
| O3 | C15 | 1.429245 |
| O4 | C13 | 1.204251 |
| O5 | C23 | 1.370546 |
| O5 | C20 | 1.363653 |
| N6 | C17 | 1.148053 |
| C7 | C8 | 1.498558 |
| C7 | C10 | 1.509054 |
| C7 | C11 | 1.510230 |
| C7 | C9 | 1.515882 |
| C8 | H29 | 1.083963 |
| C8 | C12 | 1.466560 |
| C8 | C9 | 1.522126 |
| C9 | H30 | 1.083816 |
| C9 | C13 | 1.472559 |
| C10 | H33 | 1.091391 |
| C10 | H31 | 1.087270 |
| C10 | H32 | 1.091563 |
| C11 | H35 | 1.091324 |
| C11 | H36 | 1.089381 |
| C11 | H34 | 1.091606 |
| C12 | C14 | 1.326984 |
| C12 | H37 | 1.083400 |
| C15 | H38 | 1.094061 |
| C15 | C17 | 1.463008 |
| C15 | C16 | 1.508193 |
| C16 | C19 | 1.390958 |
| C16 | C18 | 1.386941 |
| C18 | H39 | 1.082433 |
| C18 | C20 | 1.388585 |
| C19 | H40 | 1.083261 |
| C19 | C21 | 1.385469 |
| C20 | C22 | 1.386641 |
| C21 | C22 | 1.387345 |
| C21 | H41 | 1.081914 |
| C22 | H42 | 1.082728 |
| C23 | C24 | 1.390950 |
| C23 | C25 | 1.387535 |
| C24 | H43 | 1.082938 |
| C24 | C26 | 1.387317 |
| C25 | H44 | 1.082886 |
| C25 | C27 | 1.387566 |
| C26 | H45 | 1.082131 |
| C26 | C28 | 1.388234 |
| C27 | H46 | 1.082339 |
| C27 | C28 | 1.387709 |
| C28 | H47 | 1.081932 |
Solvation input
| CPCM Dielectric | -0.02973489Eh |
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 | -2050.68553237 | Eh |
| Nuclear Repulsion | 2839.63722380 | Eh |
| Electronic Energy | -4890.32275617 | Eh |
| One Electron Energy | -8454.60198080 | Eh |
| Two Electron Energy | 3564.27922462 | Eh |
| Potential Energy | -4095.16137689 | Eh |
| Kinetic Energy | 2044.47584452 | Eh |
| Virial Ratio | 2.00303730 | |
| Dispersion correction | -0.025676101 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.41578 | -8.66286 | -1.24708 |
| y | -10.16999 | 9.58544 | -0.58456 |
| z | 16.48419 | -16.54456 | -0.06037 |
| μ [Debye] | 3.50414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68553237 | Eh |
| Final Single Point Energy | -2050.71120847 | |
| CPCM Dielectric | -0.02973489 | Eh |
| Nuclear Repulsion | 2839.6372238 | Eh |
| Dispersion correction | -0.025676101 | Eh |
Report data
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