GENERAL INFO
| Title: | Cypermethrin_zeta_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458172 |
| 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 | 1.721499 |
| Cl2 | C14 | 1.722549 |
| O3 | C13 | 1.342679 |
| O3 | C15 | 1.424226 |
| O4 | C13 | 1.203691 |
| O5 | C23 | 1.368848 |
| O5 | C20 | 1.362597 |
| N6 | C17 | 1.148363 |
| C7 | C10 | 1.508834 |
| C7 | C8 | 1.502956 |
| C7 | C11 | 1.509711 |
| C7 | C9 | 1.518801 |
| C8 | C12 | 1.468797 |
| C8 | H29 | 1.084280 |
| C8 | C9 | 1.512930 |
| C9 | C13 | 1.472996 |
| C9 | H30 | 1.084395 |
| C10 | H32 | 1.091915 |
| C10 | H33 | 1.090552 |
| C10 | H31 | 1.087160 |
| C11 | H35 | 1.089300 |
| C11 | H36 | 1.091603 |
| C11 | H34 | 1.091296 |
| C12 | C14 | 1.326933 |
| C12 | H37 | 1.083737 |
| C15 | C16 | 1.510571 |
| C15 | C17 | 1.463912 |
| C15 | H38 | 1.094712 |
| C16 | C19 | 1.390858 |
| C16 | C18 | 1.386144 |
| C18 | H39 | 1.083145 |
| C18 | C20 | 1.390182 |
| C19 | H40 | 1.083002 |
| C19 | C21 | 1.384919 |
| C20 | C22 | 1.387414 |
| C21 | H41 | 1.081911 |
| C21 | C22 | 1.386735 |
| C22 | H42 | 1.082674 |
| C23 | C24 | 1.388332 |
| C23 | C25 | 1.390583 |
| C24 | H43 | 1.083522 |
| C24 | C26 | 1.387321 |
| C25 | H44 | 1.083367 |
| C25 | C27 | 1.387581 |
| C26 | H45 | 1.082808 |
| C26 | C28 | 1.388360 |
| C27 | H46 | 1.082770 |
| C27 | C28 | 1.388732 |
| C28 | H47 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03088974Eh |
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 | -2050.68646003 | Eh |
| Nuclear Repulsion | 2739.96217754 | Eh |
| Electronic Energy | -4790.64863756 | Eh |
| One Electron Energy | -8255.10926522 | Eh |
| Two Electron Energy | 3464.46062765 | Eh |
| Potential Energy | -4095.15005928 | Eh |
| Kinetic Energy | 2044.46359925 | Eh |
| Virial Ratio | 2.00304376 | |
| Dispersion correction | -0.024428675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.16750 | -15.78717 | -0.61966 |
| y | -24.42691 | 24.13255 | -0.29435 |
| z | -13.20169 | 11.72651 | -1.47517 |
| μ [Debye] | 4.13521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68646003 | Eh |
| Final Single Point Energy | -2050.7108887 | |
| CPCM Dielectric | -0.03088974 | Eh |
| Nuclear Repulsion | 2739.96217754 | Eh |
| Dispersion correction | -0.024428675 | Eh |
Report data
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