GENERAL INFO
| Title: | Cypermethrin_zeta_CONF373_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458289 |
| 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 | 1.721719 |
| Cl2 | C14 | 1.722708 |
| O3 | C15 | 1.424150 |
| O3 | C13 | 1.337719 |
| O4 | C13 | 1.206840 |
| O5 | C23 | 1.374217 |
| O5 | C20 | 1.366693 |
| N6 | C17 | 1.150346 |
| C7 | C11 | 1.509271 |
| C7 | C8 | 1.501502 |
| C7 | C10 | 1.509770 |
| C7 | C9 | 1.516438 |
| C8 | C12 | 1.467706 |
| C8 | H29 | 1.083183 |
| C8 | C9 | 1.517721 |
| C9 | C13 | 1.472593 |
| C9 | H30 | 1.084189 |
| C10 | H33 | 1.087286 |
| C10 | H31 | 1.091169 |
| C10 | H32 | 1.091197 |
| C11 | H35 | 1.090835 |
| C11 | H36 | 1.088899 |
| C11 | H34 | 1.090938 |
| C12 | C14 | 1.327115 |
| C12 | H37 | 1.083370 |
| C15 | C16 | 1.511385 |
| C15 | C17 | 1.466080 |
| C15 | H38 | 1.092277 |
| C16 | C19 | 1.388163 |
| C16 | C18 | 1.392036 |
| C18 | H39 | 1.083617 |
| C18 | C20 | 1.387921 |
| C19 | H40 | 1.081290 |
| C19 | C21 | 1.387425 |
| C20 | C22 | 1.389094 |
| C21 | H41 | 1.081528 |
| C21 | C22 | 1.383980 |
| C22 | H42 | 1.082335 |
| C23 | C24 | 1.386538 |
| C23 | C25 | 1.388417 |
| C24 | H43 | 1.082367 |
| C24 | C26 | 1.388056 |
| C25 | H44 | 1.082600 |
| C25 | C27 | 1.387380 |
| C26 | H45 | 1.081885 |
| C26 | C28 | 1.387639 |
| C27 | C28 | 1.388930 |
| C27 | H46 | 1.082156 |
| C28 | H47 | 1.081696 |
Solvation input
| CPCM Dielectric | -0.04141003Eh |
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 | -2050.66989329 | Eh |
| Nuclear Repulsion | 2790.92762345 | Eh |
| Electronic Energy | -4841.59751675 | Eh |
| One Electron Energy | -8356.52505739 | Eh |
| Two Electron Energy | 3514.92754064 | Eh |
| Potential Energy | -4095.13039817 | Eh |
| Kinetic Energy | 2044.46050488 | Eh |
| Virial Ratio | 2.00303718 | |
| Dispersion correction | -0.026250279 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.52324 | -4.87253 | -2.34929 |
| y | -33.25109 | 31.20116 | -2.04993 |
| z | -13.83063 | 13.40113 | -0.42950 |
| μ [Debye] | 7.99994 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66989329 | Eh |
| Final Single Point Energy | -2050.69614357 | |
| CPCM Dielectric | -0.04141003 | Eh |
| Nuclear Repulsion | 2790.92762345 | Eh |
| Dispersion correction | -0.026250279 | Eh |
Report data
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