GENERAL INFO
| Title: | Cypermethrin_zeta_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458343 |
| 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 | 1.721212 |
| Cl2 | C14 | 1.723098 |
| O3 | C15 | 1.421533 |
| O3 | C13 | 1.345079 |
| O4 | C13 | 1.205094 |
| O5 | C20 | 1.367889 |
| O5 | C23 | 1.374913 |
| N6 | C17 | 1.150121 |
| C7 | C9 | 1.518506 |
| C7 | C8 | 1.502132 |
| C7 | C10 | 1.508668 |
| C7 | C11 | 1.508890 |
| C8 | C9 | 1.513882 |
| C8 | H29 | 1.084184 |
| C8 | C12 | 1.468504 |
| C9 | H30 | 1.084024 |
| C9 | C13 | 1.470800 |
| C10 | H31 | 1.091478 |
| C10 | H33 | 1.087461 |
| C10 | H32 | 1.091011 |
| C11 | H34 | 1.091015 |
| C11 | H36 | 1.091338 |
| C11 | H35 | 1.089036 |
| C12 | H37 | 1.083565 |
| C12 | C14 | 1.326518 |
| C15 | H38 | 1.094803 |
| C15 | C17 | 1.463736 |
| C15 | C16 | 1.511382 |
| C16 | C18 | 1.389670 |
| C16 | C19 | 1.386248 |
| C18 | H39 | 1.083610 |
| C18 | C20 | 1.385894 |
| C19 | H40 | 1.082317 |
| C19 | C21 | 1.388353 |
| C20 | C22 | 1.391120 |
| C21 | C22 | 1.385272 |
| C21 | H41 | 1.081563 |
| C22 | H42 | 1.082355 |
| C23 | C25 | 1.389158 |
| C23 | C24 | 1.386558 |
| C24 | H43 | 1.082551 |
| C24 | C26 | 1.388117 |
| C25 | C27 | 1.387374 |
| C25 | H44 | 1.082889 |
| C26 | C28 | 1.387764 |
| C26 | H45 | 1.082063 |
| C27 | C28 | 1.389080 |
| C27 | H46 | 1.082089 |
| C28 | H47 | 1.081684 |
Solvation input
| CPCM Dielectric | -0.03702890Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67296456 | Eh |
| Nuclear Repulsion | 2682.13294475 | Eh |
| Electronic Energy | -4732.80590931 | Eh |
| One Electron Energy | -8139.72160673 | Eh |
| Two Electron Energy | 3406.91569743 | Eh |
| Potential Energy | -4095.12178480 | Eh |
| Kinetic Energy | 2044.44882024 | Eh |
| Virial Ratio | 2.00304441 | |
| Dispersion correction | -0.023593023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.01186 | 0.25960 | -0.75226 |
| y | -42.27898 | 41.09026 | -1.18872 |
| z | 10.56512 | -9.31759 | 1.24753 |
| μ [Debye] | 4.77918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67296456 | Eh |
| Final Single Point Energy | -2050.69655758 | |
| CPCM Dielectric | -0.0370289 | Eh |
| Nuclear Repulsion | 2682.13294475 | Eh |
| Dispersion correction | -0.023593023 | Eh |
Report data
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