GENERAL INFO
| Title: | Cypermethrin_beta_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421940 |
| 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 | 1.720530 |
| Cl2 | C14 | 1.722945 |
| O3 | C15 | 1.426044 |
| O3 | C13 | 1.346113 |
| O4 | C13 | 1.203387 |
| O5 | C23 | 1.370818 |
| O5 | C20 | 1.363573 |
| N6 | C17 | 1.148361 |
| C7 | C10 | 1.508542 |
| C7 | C8 | 1.499890 |
| C7 | C11 | 1.509630 |
| C7 | C9 | 1.515597 |
| C8 | H29 | 1.084077 |
| C8 | C9 | 1.519175 |
| C8 | C12 | 1.467696 |
| C9 | H30 | 1.084138 |
| C9 | C13 | 1.472830 |
| C10 | H31 | 1.087481 |
| C10 | H32 | 1.091794 |
| C10 | H33 | 1.091577 |
| C11 | H34 | 1.091351 |
| C11 | H35 | 1.089473 |
| C11 | H36 | 1.091591 |
| C12 | C14 | 1.327397 |
| C12 | H37 | 1.083622 |
| C15 | C17 | 1.463563 |
| C15 | H38 | 1.094159 |
| C15 | C16 | 1.510724 |
| C16 | C18 | 1.391414 |
| C16 | C19 | 1.387188 |
| C18 | C20 | 1.386041 |
| C18 | H39 | 1.083948 |
| C19 | H40 | 1.082437 |
| C19 | C21 | 1.389086 |
| C20 | C22 | 1.389329 |
| C21 | H41 | 1.081885 |
| C21 | C22 | 1.383815 |
| C22 | H42 | 1.082676 |
| C23 | C25 | 1.389971 |
| C23 | C24 | 1.386907 |
| C24 | H43 | 1.082945 |
| C24 | C26 | 1.388217 |
| C25 | H44 | 1.082928 |
| C25 | C27 | 1.387111 |
| C26 | C28 | 1.387780 |
| C26 | H45 | 1.082439 |
| C27 | H46 | 1.082297 |
| C27 | C28 | 1.388841 |
| C28 | H47 | 1.081620 |
Solvation input
| CPCM Dielectric | -0.02871135Eh |
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 | -2050.68545095 | Eh |
| Nuclear Repulsion | 2862.94519289 | Eh |
| Electronic Energy | -4913.63064384 | Eh |
| One Electron Energy | -8500.89283559 | Eh |
| Two Electron Energy | 3587.26219175 | Eh |
| Potential Energy | -4095.14099358 | Eh |
| Kinetic Energy | 2044.45554263 | Eh |
| Virial Ratio | 2.00304722 | |
| Dispersion correction | -0.026914198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.86944 | -12.78145 | -0.91201 |
| y | -10.85009 | 10.98192 | 0.13183 |
| z | -1.58436 | 0.80062 | -0.78374 |
| μ [Debye] | 3.07483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68545095 | Eh |
| Final Single Point Energy | -2050.71236515 | |
| CPCM Dielectric | -0.02871135 | Eh |
| Nuclear Repulsion | 2862.94519289 | Eh |
| Dispersion correction | -0.026914198 | Eh |
Report data
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