GENERAL INFO
| Title: | Cypermethrin_beta_CONF448_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457298 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721545 |
| Cl2 | C14 | 1.722712 |
| O3 | C15 | 1.426094 |
| O3 | C13 | 1.339295 |
| O4 | C13 | 1.204155 |
| O5 | C23 | 1.371085 |
| O5 | C20 | 1.361336 |
| N6 | C17 | 1.148282 |
| C7 | C11 | 1.509087 |
| C7 | C10 | 1.509401 |
| C7 | C8 | 1.504789 |
| C7 | C9 | 1.516454 |
| C8 | C9 | 1.512875 |
| C8 | H29 | 1.083534 |
| C8 | C12 | 1.468952 |
| C9 | H30 | 1.084698 |
| C9 | C13 | 1.475235 |
| C10 | H33 | 1.091747 |
| C10 | H32 | 1.087601 |
| C10 | H31 | 1.091453 |
| C11 | H36 | 1.091438 |
| C11 | H35 | 1.091648 |
| C11 | H34 | 1.089272 |
| C12 | C14 | 1.326642 |
| C12 | H37 | 1.083711 |
| C15 | C16 | 1.508724 |
| C15 | H38 | 1.094070 |
| C15 | C17 | 1.464278 |
| C16 | C18 | 1.385972 |
| C16 | C19 | 1.391302 |
| C18 | H39 | 1.083192 |
| C18 | C20 | 1.389487 |
| C19 | C21 | 1.384625 |
| C19 | H40 | 1.083202 |
| C20 | C22 | 1.388701 |
| C21 | C22 | 1.388032 |
| C21 | H41 | 1.082014 |
| C22 | H42 | 1.082437 |
| C23 | C24 | 1.389288 |
| C23 | C25 | 1.386229 |
| C24 | C26 | 1.386876 |
| C24 | H43 | 1.083279 |
| C25 | H44 | 1.082812 |
| C25 | C27 | 1.388233 |
| C26 | H45 | 1.082349 |
| C26 | C28 | 1.389367 |
| C27 | H46 | 1.082402 |
| C27 | C28 | 1.387441 |
| C28 | H47 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03156046Eh |
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 | -2050.68431464 | Eh |
| Nuclear Repulsion | 2705.88828611 | Eh |
| Electronic Energy | -4756.57260075 | Eh |
| One Electron Energy | -8186.86014991 | Eh |
| Two Electron Energy | 3430.28754916 | Eh |
| Potential Energy | -4095.16041175 | Eh |
| Kinetic Energy | 2044.47609711 | Eh |
| Virial Ratio | 2.00303658 | |
| Dispersion correction | -0.024616460 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.29289 | 1.46153 | -1.83136 |
| y | 42.20890 | -40.09071 | 2.11818 |
| z | 12.56141 | -12.21873 | 0.34268 |
| μ [Debye] | 7.17039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68431464 | Eh |
| Final Single Point Energy | -2050.7089311 | |
| CPCM Dielectric | -0.03156046 | Eh |
| Nuclear Repulsion | 2705.88828611 | Eh |
| Dispersion correction | -0.024616460 | Eh |
Report data
This HTML file
