GENERAL INFO
| Title: | Cypermethrin_theta_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457814 |
| 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 | 1.721577 |
| Cl2 | C14 | 1.722886 |
| O3 | C13 | 1.344411 |
| O3 | C15 | 1.422019 |
| O4 | C13 | 1.205541 |
| O5 | C23 | 1.374485 |
| O5 | C20 | 1.366189 |
| N6 | C17 | 1.149937 |
| C7 | C10 | 1.508406 |
| C7 | C11 | 1.508954 |
| C7 | C9 | 1.517597 |
| C7 | C8 | 1.501516 |
| C8 | C12 | 1.467674 |
| C8 | H29 | 1.084100 |
| C8 | C9 | 1.515161 |
| C9 | H30 | 1.084069 |
| C9 | C13 | 1.471289 |
| C10 | H32 | 1.087340 |
| C10 | H31 | 1.090819 |
| C10 | H33 | 1.091154 |
| C11 | H34 | 1.091143 |
| C11 | H36 | 1.088794 |
| C11 | H35 | 1.090925 |
| C12 | C14 | 1.326829 |
| C12 | H37 | 1.083458 |
| C15 | H38 | 1.094951 |
| C15 | C17 | 1.463639 |
| C15 | C16 | 1.509966 |
| C16 | C18 | 1.385074 |
| C16 | C19 | 1.390126 |
| C18 | C20 | 1.388657 |
| C18 | H39 | 1.083321 |
| C19 | H40 | 1.082572 |
| C19 | C21 | 1.385570 |
| C20 | C22 | 1.388554 |
| C21 | C22 | 1.388077 |
| C21 | H41 | 1.081583 |
| C22 | H42 | 1.082231 |
| C23 | C24 | 1.386866 |
| C23 | C25 | 1.389276 |
| C24 | C26 | 1.387946 |
| C24 | H43 | 1.082635 |
| C25 | H44 | 1.082716 |
| C25 | C27 | 1.387478 |
| C26 | H45 | 1.082066 |
| C26 | C28 | 1.387912 |
| C27 | H46 | 1.082002 |
| C27 | C28 | 1.388905 |
| C28 | H47 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.03751459Eh |
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 | -2050.67308805 | Eh |
| Nuclear Repulsion | 2665.96153212 | Eh |
| Electronic Energy | -4716.63462017 | Eh |
| One Electron Energy | -8107.25842661 | Eh |
| Two Electron Energy | 3390.62380643 | Eh |
| Potential Energy | -4095.12642620 | Eh |
| Kinetic Energy | 2044.45333814 | Eh |
| Virial Ratio | 2.00304226 | |
| Dispersion correction | -0.023182408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.38896 | 4.73726 | 1.34830 |
| y | 37.35317 | -36.25200 | 1.10118 |
| z | -16.87503 | 15.11885 | -1.75618 |
| μ [Debye] | 6.28531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67308805 | Eh |
| Final Single Point Energy | -2050.69627046 | |
| CPCM Dielectric | -0.03751459 | Eh |
| Nuclear Repulsion | 2665.96153212 | Eh |
| Dispersion correction | -0.023182408 | Eh |
Report data
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