GENERAL INFO
| Title: | Cypermethrin_beta_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421984 |
| 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 | 1.720924 |
| Cl2 | C14 | 1.722761 |
| O3 | C15 | 1.416102 |
| O3 | C13 | 1.345545 |
| O4 | C13 | 1.203020 |
| O5 | C23 | 1.369944 |
| O5 | C20 | 1.363300 |
| N6 | C17 | 1.148307 |
| C7 | C10 | 1.508941 |
| C7 | C11 | 1.509894 |
| C7 | C8 | 1.497712 |
| C7 | C9 | 1.515568 |
| C8 | H29 | 1.084187 |
| C8 | C9 | 1.523585 |
| C8 | C12 | 1.466871 |
| C9 | H30 | 1.083852 |
| C9 | C13 | 1.471664 |
| C10 | H31 | 1.091491 |
| C10 | H33 | 1.091571 |
| C10 | H32 | 1.087384 |
| C11 | H34 | 1.091440 |
| C11 | H36 | 1.089561 |
| C11 | H35 | 1.091301 |
| C12 | H37 | 1.083250 |
| C12 | C14 | 1.327231 |
| C15 | C17 | 1.464953 |
| C15 | H38 | 1.095632 |
| C15 | C16 | 1.515367 |
| C16 | C19 | 1.388755 |
| C16 | C18 | 1.387445 |
| C18 | H39 | 1.083963 |
| C18 | C20 | 1.389250 |
| C19 | H40 | 1.081988 |
| C19 | C21 | 1.386921 |
| C20 | C22 | 1.387774 |
| C21 | C22 | 1.385692 |
| C21 | H41 | 1.081953 |
| C22 | H42 | 1.082673 |
| C23 | C24 | 1.387194 |
| C23 | C25 | 1.389778 |
| C24 | C26 | 1.387799 |
| C24 | H43 | 1.082913 |
| C25 | H44 | 1.083039 |
| C25 | C27 | 1.387229 |
| C26 | C28 | 1.387832 |
| C26 | H45 | 1.082415 |
| C27 | H46 | 1.082446 |
| C27 | C28 | 1.388689 |
| C28 | H47 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03196149Eh |
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 | -2050.68589093 | Eh |
| Nuclear Repulsion | 2698.96727146 | Eh |
| Electronic Energy | -4749.65316239 | Eh |
| One Electron Energy | -8173.40359665 | Eh |
| Two Electron Energy | 3423.75043426 | Eh |
| Potential Energy | -4095.15337327 | Eh |
| Kinetic Energy | 2044.46748234 | Eh |
| Virial Ratio | 2.00304158 | |
| Dispersion correction | -0.023187601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.67249 | -18.08865 | -0.41616 |
| y | 1.99766 | -2.95831 | -0.96065 |
| z | 23.98394 | -23.50031 | 0.48364 |
| μ [Debye] | 2.93128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68589093 | Eh |
| Final Single Point Energy | -2050.70907853 | |
| CPCM Dielectric | -0.03196149 | Eh |
| Nuclear Repulsion | 2698.96727146 | Eh |
| Dispersion correction | -0.023187601 | Eh |
Report data
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