GENERAL INFO
| Title: | Cypermethrin_zeta_CONF369_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421022 |
| 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 | 1.719468 |
| Cl2 | C14 | 1.719800 |
| O3 | C15 | 1.418014 |
| O3 | C13 | 1.345936 |
| O4 | C13 | 1.204561 |
| O5 | C20 | 1.362807 |
| O5 | C23 | 1.371099 |
| N6 | C17 | 1.148847 |
| C7 | C9 | 1.524314 |
| C7 | C8 | 1.488552 |
| C7 | C11 | 1.509010 |
| C7 | C10 | 1.507539 |
| C8 | C9 | 1.511173 |
| C8 | C12 | 1.479081 |
| C8 | H29 | 1.087747 |
| C9 | H30 | 1.084259 |
| C9 | C13 | 1.470289 |
| C10 | H33 | 1.091689 |
| C10 | H31 | 1.091969 |
| C10 | H32 | 1.088537 |
| C11 | H34 | 1.091308 |
| C11 | H36 | 1.092105 |
| C11 | H35 | 1.090852 |
| C12 | C14 | 1.325143 |
| C12 | H37 | 1.084119 |
| C15 | C17 | 1.470510 |
| C15 | H38 | 1.094082 |
| C15 | C16 | 1.508254 |
| C16 | C19 | 1.387472 |
| C16 | C18 | 1.389750 |
| C18 | C20 | 1.387287 |
| C18 | H39 | 1.083543 |
| C19 | C21 | 1.387322 |
| C19 | H40 | 1.082451 |
| C20 | C22 | 1.391590 |
| C21 | H41 | 1.081924 |
| C21 | C22 | 1.384613 |
| C22 | H42 | 1.082407 |
| C23 | C24 | 1.386454 |
| C23 | C25 | 1.389671 |
| C24 | C26 | 1.388378 |
| C24 | H43 | 1.082782 |
| C25 | H44 | 1.083151 |
| C25 | C27 | 1.387077 |
| C26 | C28 | 1.387520 |
| C26 | H45 | 1.082395 |
| C27 | H46 | 1.082447 |
| C27 | C28 | 1.389052 |
| C28 | H47 | 1.082088 |
Solvation input
| CPCM Dielectric | -0.03228875Eh |
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 | -2050.68497289 | Eh |
| Nuclear Repulsion | 2697.70056412 | Eh |
| Electronic Energy | -4748.38553701 | Eh |
| One Electron Energy | -8171.35466161 | Eh |
| Two Electron Energy | 3422.96912460 | Eh |
| Potential Energy | -4095.15225677 | Eh |
| Kinetic Energy | 2044.46728388 | Eh |
| Virial Ratio | 2.00304123 | |
| Dispersion correction | -0.023338718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.55374 | -8.23840 | -0.68466 |
| y | -13.74167 | 13.15846 | -0.58321 |
| z | 35.07217 | -31.50917 | 3.56300 |
| μ [Debye] | 9.34050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68497289 | Eh |
| Final Single Point Energy | -2050.70831161 | |
| CPCM Dielectric | -0.03228875 | Eh |
| Nuclear Repulsion | 2697.70056412 | Eh |
| Dispersion correction | -0.023338718 | Eh |
Report data
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