GENERAL INFO
| Title: | Cypermethrin_theta_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457849 |
| 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 | 1.718981 |
| Cl2 | C14 | 1.721292 |
| O3 | C15 | 1.412904 |
| O3 | C13 | 1.348408 |
| O4 | C13 | 1.204907 |
| O5 | C20 | 1.363463 |
| O5 | C23 | 1.378007 |
| N6 | C17 | 1.150306 |
| C7 | C9 | 1.525140 |
| C7 | C8 | 1.488923 |
| C7 | C10 | 1.507670 |
| C7 | C11 | 1.508222 |
| C8 | C9 | 1.509996 |
| C8 | H29 | 1.087061 |
| C8 | C12 | 1.480388 |
| C9 | H30 | 1.083871 |
| C9 | C13 | 1.468609 |
| C10 | H33 | 1.091080 |
| C10 | H31 | 1.091232 |
| C10 | H32 | 1.087857 |
| C11 | H35 | 1.091219 |
| C11 | H36 | 1.091224 |
| C11 | H34 | 1.090162 |
| C12 | H37 | 1.084144 |
| C12 | C14 | 1.324687 |
| C15 | C17 | 1.465725 |
| C15 | H38 | 1.095851 |
| C15 | C16 | 1.517778 |
| C16 | C19 | 1.388195 |
| C16 | C18 | 1.388777 |
| C18 | H39 | 1.081894 |
| C18 | C20 | 1.390840 |
| C19 | H40 | 1.083434 |
| C19 | C21 | 1.386764 |
| C20 | C22 | 1.390606 |
| C21 | H41 | 1.081942 |
| C21 | C22 | 1.384214 |
| C22 | H42 | 1.082557 |
| C23 | C24 | 1.385701 |
| C23 | C25 | 1.388089 |
| C24 | C26 | 1.388679 |
| C24 | H43 | 1.082549 |
| C25 | H44 | 1.082845 |
| C25 | C27 | 1.387725 |
| C26 | C28 | 1.387748 |
| C26 | H45 | 1.081949 |
| C27 | C28 | 1.389536 |
| C27 | H46 | 1.081911 |
| C28 | H47 | 1.081956 |
Solvation input
| CPCM Dielectric | -0.03606581Eh |
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 | -2050.66992013 | Eh |
| Nuclear Repulsion | 2849.63327397 | Eh |
| Electronic Energy | -4900.30319410 | Eh |
| One Electron Energy | -8474.46881793 | Eh |
| Two Electron Energy | 3574.16562383 | Eh |
| Potential Energy | -4095.10980004 | Eh |
| Kinetic Energy | 2044.43987991 | Eh |
| Virial Ratio | 2.00304731 | |
| Dispersion correction | -0.027936789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.76024 | -1.95916 | 1.80108 |
| y | 31.99730 | -31.19056 | 0.80674 |
| z | 18.72160 | -17.12919 | 1.59241 |
| μ [Debye] | 6.44560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66992013 | Eh |
| Final Single Point Energy | -2050.69785692 | |
| CPCM Dielectric | -0.03606581 | Eh |
| Nuclear Repulsion | 2849.63327397 | Eh |
| Dispersion correction | -0.027936789 | Eh |
Report data
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