GENERAL INFO
| Title: | Cypermethrin_beta_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421950 |
| 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 | 1.720841 |
| Cl2 | C14 | 1.723788 |
| O3 | C15 | 1.422550 |
| O3 | C13 | 1.344115 |
| O4 | C13 | 1.203339 |
| O5 | C20 | 1.361372 |
| O5 | C23 | 1.370651 |
| N6 | C17 | 1.148341 |
| C7 | C9 | 1.516680 |
| C7 | C10 | 1.508510 |
| C7 | C8 | 1.498638 |
| C7 | C11 | 1.510149 |
| C8 | C9 | 1.522583 |
| C8 | H29 | 1.084225 |
| C8 | C12 | 1.466719 |
| C9 | H30 | 1.083997 |
| C9 | C13 | 1.472876 |
| C10 | H32 | 1.090930 |
| C10 | H33 | 1.087094 |
| C10 | H31 | 1.091494 |
| C11 | H35 | 1.091257 |
| C11 | H36 | 1.089475 |
| C11 | H34 | 1.091455 |
| C12 | H37 | 1.083196 |
| C12 | C14 | 1.327124 |
| C15 | C16 | 1.511462 |
| C15 | H38 | 1.094591 |
| C15 | C17 | 1.463765 |
| C16 | C19 | 1.385660 |
| C16 | C18 | 1.390002 |
| C18 | H39 | 1.083568 |
| C18 | C20 | 1.387066 |
| C19 | C21 | 1.388075 |
| C19 | H40 | 1.082538 |
| C20 | C22 | 1.390842 |
| C21 | H41 | 1.081967 |
| C21 | C22 | 1.384267 |
| C22 | H42 | 1.082771 |
| C23 | C24 | 1.387576 |
| C23 | C25 | 1.390550 |
| C24 | H43 | 1.083325 |
| C24 | C26 | 1.387999 |
| C25 | H44 | 1.083651 |
| C25 | C27 | 1.386976 |
| C26 | H45 | 1.082763 |
| C26 | C28 | 1.387896 |
| C27 | H46 | 1.082133 |
| C27 | C28 | 1.389037 |
| C28 | H47 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03110670Eh |
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 | -2050.68606332 | Eh |
| Nuclear Repulsion | 2880.95271168 | Eh |
| Electronic Energy | -4931.63877500 | Eh |
| One Electron Energy | -8537.10731232 | Eh |
| Two Electron Energy | 3605.46853732 | Eh |
| Potential Energy | -4095.15023316 | Eh |
| Kinetic Energy | 2044.46416984 | Eh |
| Virial Ratio | 2.00304329 | |
| Dispersion correction | -0.026804292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.27700 | -8.40102 | -1.12402 |
| y | -13.82694 | 12.73304 | -1.09391 |
| z | -10.29793 | 10.64460 | 0.34668 |
| μ [Debye] | 4.08293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68606332 | Eh |
| Final Single Point Energy | -2050.71286761 | |
| CPCM Dielectric | -0.0311067 | Eh |
| Nuclear Repulsion | 2880.95271168 | Eh |
| Dispersion correction | -0.026804292 | Eh |
Report data
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