GENERAL INFO
| Title: | Cypermethrin_beta_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421895 |
| 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 | 1.717683 |
| Cl2 | C14 | 1.720676 |
| O3 | C15 | 1.415253 |
| O3 | C13 | 1.346215 |
| O4 | C13 | 1.203458 |
| O5 | C20 | 1.359487 |
| O5 | C23 | 1.369115 |
| N6 | C17 | 1.148533 |
| C7 | C10 | 1.507981 |
| C7 | C8 | 1.489025 |
| C7 | C9 | 1.525251 |
| C7 | C11 | 1.509491 |
| C8 | C12 | 1.479801 |
| C8 | H29 | 1.087591 |
| C8 | C9 | 1.510788 |
| C9 | H30 | 1.083974 |
| C9 | C13 | 1.470375 |
| C10 | H33 | 1.087751 |
| C10 | H31 | 1.091580 |
| C10 | H32 | 1.091639 |
| C11 | H34 | 1.091856 |
| C11 | H35 | 1.091323 |
| C11 | H36 | 1.090521 |
| C12 | C14 | 1.324808 |
| C12 | H37 | 1.084159 |
| C15 | C16 | 1.514755 |
| C15 | C17 | 1.465335 |
| C15 | H38 | 1.095643 |
| C16 | C19 | 1.386401 |
| C16 | C18 | 1.389629 |
| C18 | C20 | 1.389838 |
| C18 | H39 | 1.082337 |
| C19 | C21 | 1.387166 |
| C19 | H40 | 1.082884 |
| C20 | C22 | 1.391435 |
| C21 | H41 | 1.081934 |
| C21 | C22 | 1.382815 |
| C22 | H42 | 1.082730 |
| C23 | C25 | 1.389559 |
| C23 | C24 | 1.387466 |
| C24 | H43 | 1.082932 |
| C24 | C26 | 1.387287 |
| C25 | H44 | 1.082949 |
| C25 | C27 | 1.387426 |
| C26 | H45 | 1.082372 |
| C26 | C28 | 1.387279 |
| C27 | C28 | 1.388892 |
| C27 | H46 | 1.082361 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03088853Eh |
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 | -2050.68320890 | Eh |
| Nuclear Repulsion | 2910.32354247 | Eh |
| Electronic Energy | -4961.00675137 | Eh |
| One Electron Energy | -8596.64837164 | Eh |
| Two Electron Energy | 3635.64162027 | Eh |
| Potential Energy | -4095.16103424 | Eh |
| Kinetic Energy | 2044.47782534 | Eh |
| Virial Ratio | 2.00303519 | |
| Dispersion correction | -0.027220433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.88245 | -9.03563 | -1.15318 |
| y | -15.54034 | 14.37994 | -1.16041 |
| z | -0.75940 | 1.52511 | 0.76572 |
| μ [Debye] | 4.59123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6832089 | Eh |
| Final Single Point Energy | -2050.71042933 | |
| CPCM Dielectric | -0.03088853 | Eh |
| Nuclear Repulsion | 2910.32354247 | Eh |
| Dispersion correction | -0.027220433 | Eh |
Report data
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