GENERAL INFO
| Title: | Cypermethrin_zeta_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420882 |
| 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 | 1.720075 |
| Cl2 | C14 | 1.721896 |
| O3 | C13 | 1.340826 |
| O3 | C15 | 1.411835 |
| O4 | C13 | 1.205777 |
| O5 | C20 | 1.363886 |
| O5 | C23 | 1.378969 |
| N6 | C17 | 1.150118 |
| C7 | C9 | 1.519198 |
| C7 | C8 | 1.501949 |
| C7 | C11 | 1.509433 |
| C7 | C10 | 1.509056 |
| C8 | C9 | 1.514885 |
| C8 | C12 | 1.472211 |
| C8 | H29 | 1.084086 |
| C9 | C13 | 1.472268 |
| C9 | H30 | 1.084298 |
| C10 | H31 | 1.091370 |
| C10 | H33 | 1.087180 |
| C10 | H32 | 1.091179 |
| C11 | H35 | 1.091021 |
| C11 | H36 | 1.089127 |
| C11 | H34 | 1.091390 |
| C12 | C14 | 1.326256 |
| C12 | H37 | 1.083569 |
| C15 | C16 | 1.516913 |
| C15 | H38 | 1.095340 |
| C15 | C17 | 1.465282 |
| C16 | C19 | 1.388573 |
| C16 | C18 | 1.387260 |
| C18 | C20 | 1.390261 |
| C18 | H39 | 1.081080 |
| C19 | C21 | 1.386531 |
| C19 | H40 | 1.083104 |
| C20 | C22 | 1.389039 |
| C21 | C22 | 1.385088 |
| C21 | H41 | 1.081601 |
| C22 | H42 | 1.082353 |
| C23 | C24 | 1.384940 |
| C23 | C25 | 1.388029 |
| C24 | C26 | 1.388879 |
| C24 | H43 | 1.082641 |
| C25 | C27 | 1.386988 |
| C25 | H44 | 1.083000 |
| C26 | C28 | 1.387560 |
| C26 | H45 | 1.081999 |
| C27 | H46 | 1.081597 |
| C27 | C28 | 1.389488 |
| C28 | H47 | 1.081462 |
Solvation input
| CPCM Dielectric | -0.03629425Eh |
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 | -2050.66989245 | Eh |
| Nuclear Repulsion | 2916.03562746 | Eh |
| Electronic Energy | -4966.70551991 | Eh |
| One Electron Energy | -8606.95168188 | Eh |
| Two Electron Energy | 3640.24616197 | Eh |
| Potential Energy | -4095.12041128 | Eh |
| Kinetic Energy | 2044.45051883 | Eh |
| Virial Ratio | 2.00304208 | |
| Dispersion correction | -0.028737314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.93996 | -14.70992 | -0.76996 |
| y | 7.93812 | -7.40958 | 0.52854 |
| z | 8.23722 | -7.18841 | 1.04881 |
| μ [Debye] | 3.56956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66989245 | Eh |
| Final Single Point Energy | -2050.69862977 | |
| CPCM Dielectric | -0.03629425 | Eh |
| Nuclear Repulsion | 2916.03562746 | Eh |
| Dispersion correction | -0.028737314 | Eh |
Report data
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