GENERAL INFO
| Title: | Cypermethrin_theta_CONF49_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457850 |
| 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 | 1.721764 |
| Cl2 | C14 | 1.722913 |
| O3 | C13 | 1.344282 |
| O3 | C15 | 1.424183 |
| O4 | C13 | 1.205416 |
| O5 | C23 | 1.374122 |
| O5 | C20 | 1.367345 |
| N6 | C17 | 1.150130 |
| C7 | C9 | 1.518045 |
| C7 | C8 | 1.501703 |
| C7 | C11 | 1.508593 |
| C7 | C10 | 1.508588 |
| C8 | C9 | 1.513645 |
| C8 | H29 | 1.083816 |
| C8 | C12 | 1.467116 |
| C9 | C13 | 1.471197 |
| C9 | H30 | 1.084126 |
| C10 | H32 | 1.090990 |
| C10 | H33 | 1.087868 |
| C10 | H31 | 1.091491 |
| C11 | H35 | 1.089059 |
| C11 | H36 | 1.091230 |
| C11 | H34 | 1.091021 |
| C12 | H37 | 1.083505 |
| C12 | C14 | 1.326750 |
| C15 | C16 | 1.510403 |
| C15 | H38 | 1.094686 |
| C15 | C17 | 1.463485 |
| C16 | C18 | 1.385691 |
| C16 | C19 | 1.390084 |
| C18 | H39 | 1.083082 |
| C18 | C20 | 1.388963 |
| C19 | H40 | 1.082892 |
| C19 | C21 | 1.385566 |
| C20 | C22 | 1.387168 |
| C21 | H41 | 1.081566 |
| C21 | C22 | 1.387153 |
| C22 | H42 | 1.082445 |
| C23 | C24 | 1.387358 |
| C23 | C25 | 1.389904 |
| C24 | H43 | 1.082713 |
| C24 | C26 | 1.387752 |
| C25 | H44 | 1.083023 |
| C25 | C27 | 1.387787 |
| C26 | C28 | 1.387982 |
| C26 | H45 | 1.082142 |
| C27 | H46 | 1.082074 |
| C27 | C28 | 1.388733 |
| C28 | H47 | 1.081718 |
Solvation input
| CPCM Dielectric | -0.03673996Eh |
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 | -2050.67258051 | Eh |
| Nuclear Repulsion | 2742.05249715 | Eh |
| Electronic Energy | -4792.72507766 | Eh |
| One Electron Energy | -8259.42171762 | Eh |
| Two Electron Energy | 3466.69663996 | Eh |
| Potential Energy | -4095.12774854 | Eh |
| Kinetic Energy | 2044.45516803 | Eh |
| Virial Ratio | 2.00304111 | |
| Dispersion correction | -0.024440784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.77789 | 16.35106 | 0.57317 |
| y | 21.67833 | -21.72627 | -0.04794 |
| z | -15.66714 | 14.15340 | -1.51374 |
| μ [Debye] | 4.11601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67258051 | Eh |
| Final Single Point Energy | -2050.6970213 | |
| CPCM Dielectric | -0.03673996 | Eh |
| Nuclear Repulsion | 2742.05249715 | Eh |
| Dispersion correction | -0.024440784 | Eh |
Report data
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