GENERAL INFO
| Title: | Cypermethrin_zeta_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421007 |
| 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 | 1.721660 |
| Cl2 | C14 | 1.722390 |
| O3 | C15 | 1.424242 |
| O3 | C13 | 1.342603 |
| O4 | C13 | 1.203869 |
| O5 | C23 | 1.369026 |
| O5 | C20 | 1.364064 |
| N6 | C17 | 1.148294 |
| C7 | C9 | 1.519078 |
| C7 | C10 | 1.508920 |
| C7 | C8 | 1.502545 |
| C7 | C11 | 1.509219 |
| C8 | C9 | 1.513126 |
| C8 | C12 | 1.468665 |
| C8 | H29 | 1.084151 |
| C9 | C13 | 1.472807 |
| C9 | H30 | 1.084301 |
| C10 | H33 | 1.091425 |
| C10 | H31 | 1.087930 |
| C10 | H32 | 1.092104 |
| C11 | H35 | 1.089364 |
| C11 | H36 | 1.091651 |
| C11 | H34 | 1.091288 |
| C12 | C14 | 1.326700 |
| C12 | H37 | 1.083698 |
| C15 | C16 | 1.509847 |
| C15 | C17 | 1.463785 |
| C15 | H38 | 1.094743 |
| C16 | C19 | 1.390925 |
| C16 | C18 | 1.385681 |
| C18 | H39 | 1.083228 |
| C18 | C20 | 1.389551 |
| C19 | H40 | 1.083219 |
| C19 | C21 | 1.384912 |
| C20 | C22 | 1.386665 |
| C21 | H41 | 1.081869 |
| C21 | C22 | 1.387340 |
| C22 | H42 | 1.082678 |
| C23 | C24 | 1.387817 |
| C23 | C25 | 1.389916 |
| C24 | H43 | 1.082906 |
| C24 | C26 | 1.387151 |
| C25 | H44 | 1.082814 |
| C25 | C27 | 1.387554 |
| C26 | H45 | 1.082329 |
| C26 | C28 | 1.387879 |
| C27 | H46 | 1.082202 |
| C27 | C28 | 1.388187 |
| C28 | H47 | 1.081953 |
Solvation input
| CPCM Dielectric | -0.03101096Eh |
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 | -2050.68655612 | Eh |
| Nuclear Repulsion | 2751.32418383 | Eh |
| Electronic Energy | -4802.01073995 | Eh |
| One Electron Energy | -8277.83705630 | Eh |
| Two Electron Energy | 3475.82631635 | Eh |
| Potential Energy | -4095.16375824 | Eh |
| Kinetic Energy | 2044.47720212 | Eh |
| Virial Ratio | 2.00303714 | |
| Dispersion correction | -0.024701647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.39426 | -15.06178 | -0.66751 |
| y | -24.38403 | 24.04959 | -0.33444 |
| z | -13.87580 | 12.35718 | -1.51862 |
| μ [Debye] | 4.30129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68655612 | Eh |
| Final Single Point Energy | -2050.71125777 | |
| CPCM Dielectric | -0.03101096 | Eh |
| Nuclear Repulsion | 2751.32418383 | Eh |
| Dispersion correction | -0.024701647 | Eh |
Report data
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