GENERAL INFO
| Title: | Cypermethrin_theta_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421299 |
| 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 | 1.721832 |
| Cl2 | C14 | 1.722101 |
| O3 | C13 | 1.344520 |
| O3 | C15 | 1.425217 |
| O4 | C13 | 1.205872 |
| O5 | C20 | 1.369271 |
| O5 | C23 | 1.375890 |
| N6 | C17 | 1.150184 |
| C7 | C11 | 1.509929 |
| C7 | C8 | 1.499078 |
| C7 | C10 | 1.508684 |
| C7 | C9 | 1.517327 |
| C8 | H29 | 1.083985 |
| C8 | C12 | 1.466777 |
| C8 | C9 | 1.519717 |
| C9 | H30 | 1.083705 |
| C9 | C13 | 1.470839 |
| C10 | H33 | 1.091139 |
| C10 | H32 | 1.091274 |
| C10 | H31 | 1.087134 |
| C11 | H35 | 1.090898 |
| C11 | H36 | 1.089077 |
| C11 | H34 | 1.091256 |
| C12 | H37 | 1.083269 |
| C12 | C14 | 1.326814 |
| C15 | C16 | 1.508658 |
| C15 | H38 | 1.094681 |
| C15 | C17 | 1.463616 |
| C16 | C19 | 1.387693 |
| C16 | C18 | 1.389971 |
| C18 | C20 | 1.386621 |
| C18 | H39 | 1.084297 |
| C19 | C21 | 1.387605 |
| C19 | H40 | 1.081943 |
| C20 | C22 | 1.388693 |
| C21 | H41 | 1.081546 |
| C21 | C22 | 1.385551 |
| C22 | H42 | 1.082418 |
| C23 | C25 | 1.389595 |
| C23 | C24 | 1.386322 |
| C24 | C26 | 1.388506 |
| C24 | H43 | 1.082630 |
| C25 | H44 | 1.082831 |
| C25 | C27 | 1.386844 |
| C26 | H45 | 1.082055 |
| C26 | C28 | 1.387822 |
| C27 | H46 | 1.082105 |
| C27 | C28 | 1.389054 |
| C28 | H47 | 1.081692 |
Solvation input
| CPCM Dielectric | -0.03590796Eh |
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 | -2050.67312987 | Eh |
| Nuclear Repulsion | 2693.25725015 | Eh |
| Electronic Energy | -4743.93038002 | Eh |
| One Electron Energy | -8162.09422698 | Eh |
| Two Electron Energy | 3418.16384696 | Eh |
| Potential Energy | -4095.12575169 | Eh |
| Kinetic Energy | 2044.45262182 | Eh |
| Virial Ratio | 2.00304263 | |
| Dispersion correction | -0.023285112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.13440 | 5.48452 | 0.35012 |
| y | 31.84155 | -31.57226 | 0.26929 |
| z | 21.30580 | -19.77030 | 1.53551 |
| μ [Debye] | 4.06122 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67312987 | Eh |
| Final Single Point Energy | -2050.69641498 | |
| CPCM Dielectric | -0.03590796 | Eh |
| Nuclear Repulsion | 2693.25725015 | Eh |
| Dispersion correction | -0.023285112 | Eh |
Report data
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