GENERAL INFO
| Title: | Cypermethrin_beta_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421695 |
| 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 | 1.721036 |
| Cl2 | C14 | 1.717868 |
| O3 | C13 | 1.347498 |
| O3 | C15 | 1.423961 |
| O4 | C13 | 1.206225 |
| O5 | C20 | 1.368174 |
| O5 | C23 | 1.373864 |
| N6 | C17 | 1.150132 |
| C7 | C10 | 1.508003 |
| C7 | C9 | 1.521377 |
| C7 | C11 | 1.509109 |
| C7 | C8 | 1.484945 |
| C8 | C12 | 1.477201 |
| C8 | H29 | 1.086742 |
| C8 | C9 | 1.524440 |
| C9 | H30 | 1.083474 |
| C9 | C13 | 1.468316 |
| C10 | H32 | 1.091064 |
| C10 | H31 | 1.090907 |
| C10 | H33 | 1.086867 |
| C11 | H36 | 1.091466 |
| C11 | H35 | 1.090053 |
| C11 | H34 | 1.090789 |
| C12 | C14 | 1.325730 |
| C12 | H37 | 1.083443 |
| C15 | H38 | 1.094498 |
| C15 | C16 | 1.510987 |
| C15 | C17 | 1.462623 |
| C16 | C19 | 1.389985 |
| C16 | C18 | 1.385779 |
| C18 | C20 | 1.388220 |
| C18 | H39 | 1.082950 |
| C19 | C21 | 1.386152 |
| C19 | H40 | 1.082793 |
| C20 | C22 | 1.387309 |
| C21 | H41 | 1.081628 |
| C21 | C22 | 1.387126 |
| C22 | H42 | 1.082455 |
| C23 | C24 | 1.389812 |
| C23 | C25 | 1.387736 |
| C24 | H43 | 1.082748 |
| C24 | C26 | 1.387723 |
| C25 | H44 | 1.082644 |
| C25 | C27 | 1.387411 |
| C26 | C28 | 1.388357 |
| C26 | H45 | 1.082006 |
| C27 | H46 | 1.082089 |
| C27 | C28 | 1.388195 |
| C28 | H47 | 1.081669 |
Solvation input
| CPCM Dielectric | -0.03509964Eh |
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 | -2050.66995129 | Eh |
| Nuclear Repulsion | 2858.33743451 | Eh |
| Electronic Energy | -4909.00738580 | Eh |
| One Electron Energy | -8492.48276119 | Eh |
| Two Electron Energy | 3583.47537539 | Eh |
| Potential Energy | -4095.13587179 | Eh |
| Kinetic Energy | 2044.46592051 | Eh |
| Virial Ratio | 2.00303455 | |
| Dispersion correction | -0.026565444 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.19809 | 2.03625 | -2.16184 |
| y | -2.37379 | 1.60003 | -0.77376 |
| z | 28.50133 | -27.67527 | 0.82607 |
| μ [Debye] | 6.20254 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66995129 | Eh |
| Final Single Point Energy | -2050.69651673 | |
| CPCM Dielectric | -0.03509964 | Eh |
| Nuclear Repulsion | 2858.33743451 | Eh |
| Dispersion correction | -0.026565444 | Eh |
Report data
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