GENERAL INFO
| Title: | Cypermethrin_zeta_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420868 |
| 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 | 1.721542 |
| Cl2 | C14 | 1.722459 |
| O3 | C15 | 1.421655 |
| O3 | C13 | 1.338703 |
| O4 | C13 | 1.207238 |
| O5 | C20 | 1.367174 |
| O5 | C23 | 1.371007 |
| N6 | C17 | 1.150077 |
| C7 | C8 | 1.497393 |
| C7 | C11 | 1.511222 |
| C7 | C9 | 1.513154 |
| C7 | C10 | 1.510457 |
| C8 | H29 | 1.083675 |
| C8 | C12 | 1.466247 |
| C8 | C9 | 1.530303 |
| C9 | C13 | 1.470659 |
| C9 | H30 | 1.083797 |
| C10 | H33 | 1.091203 |
| C10 | H32 | 1.091019 |
| C10 | H31 | 1.086405 |
| C11 | H35 | 1.090857 |
| C11 | H34 | 1.091019 |
| C11 | H36 | 1.089172 |
| C12 | H37 | 1.083353 |
| C12 | C14 | 1.327592 |
| C15 | C17 | 1.463057 |
| C15 | H38 | 1.094437 |
| C15 | C16 | 1.509759 |
| C16 | C18 | 1.390496 |
| C16 | C19 | 1.385861 |
| C18 | C20 | 1.384437 |
| C18 | H39 | 1.083938 |
| C19 | H40 | 1.082118 |
| C19 | C21 | 1.388788 |
| C20 | C22 | 1.391282 |
| C21 | C22 | 1.385099 |
| C21 | H41 | 1.081472 |
| C22 | H42 | 1.082413 |
| C23 | C25 | 1.388237 |
| C23 | C24 | 1.389402 |
| C24 | C26 | 1.387732 |
| C24 | H43 | 1.082086 |
| C25 | H44 | 1.082707 |
| C25 | C27 | 1.386979 |
| C26 | C28 | 1.388384 |
| C26 | H45 | 1.082080 |
| C27 | C28 | 1.388337 |
| C27 | H46 | 1.082062 |
| C28 | H47 | 1.081626 |
Solvation input
| CPCM Dielectric | -0.03783943Eh |
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 | -2050.66928440 | Eh |
| Nuclear Repulsion | 2901.65620633 | Eh |
| Electronic Energy | -4952.32549072 | Eh |
| One Electron Energy | -8578.88771572 | Eh |
| Two Electron Energy | 3626.56222499 | Eh |
| Potential Energy | -4095.13395864 | Eh |
| Kinetic Energy | 2044.46467425 | Eh |
| Virial Ratio | 2.00303483 | |
| Dispersion correction | -0.027376574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.94599 | -9.74582 | -0.79983 |
| y | 8.54453 | -7.96542 | 0.57911 |
| z | 1.36318 | -0.00622 | 1.35696 |
| μ [Debye] | 4.26570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6692844 | Eh |
| Final Single Point Energy | -2050.69666097 | |
| CPCM Dielectric | -0.03783943 | Eh |
| Nuclear Repulsion | 2901.65620633 | Eh |
| Dispersion correction | -0.027376574 | Eh |
Report data
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