GENERAL INFO
| Title: | Cypermethrin_beta_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421826 |
| 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 | 1.721532 |
| Cl2 | C14 | 1.721755 |
| O3 | C13 | 1.346322 |
| O3 | C15 | 1.416424 |
| O4 | C13 | 1.204657 |
| O5 | C20 | 1.370254 |
| O5 | C23 | 1.375521 |
| N6 | C17 | 1.150242 |
| C7 | C9 | 1.517519 |
| C7 | C10 | 1.507767 |
| C7 | C8 | 1.502841 |
| C7 | C11 | 1.508834 |
| C8 | H29 | 1.084317 |
| C8 | C9 | 1.512394 |
| C8 | C12 | 1.468766 |
| C9 | H30 | 1.084220 |
| C9 | C13 | 1.472005 |
| C10 | H32 | 1.087721 |
| C10 | H31 | 1.091113 |
| C10 | H33 | 1.091211 |
| C11 | H34 | 1.090967 |
| C11 | H35 | 1.088902 |
| C11 | H36 | 1.091326 |
| C12 | C14 | 1.326408 |
| C12 | H37 | 1.083655 |
| C15 | C16 | 1.514510 |
| C15 | C17 | 1.463812 |
| C15 | H38 | 1.095532 |
| C16 | C19 | 1.389268 |
| C16 | C18 | 1.385207 |
| C18 | H39 | 1.082971 |
| C18 | C20 | 1.388505 |
| C19 | H40 | 1.082847 |
| C19 | C21 | 1.386067 |
| C20 | C22 | 1.385902 |
| C21 | C22 | 1.387627 |
| C21 | H41 | 1.081621 |
| C22 | H42 | 1.082274 |
| C23 | C25 | 1.386512 |
| C23 | C24 | 1.390240 |
| C24 | H43 | 1.082737 |
| C24 | C26 | 1.386703 |
| C25 | H44 | 1.082595 |
| C25 | C27 | 1.388485 |
| C26 | H45 | 1.082168 |
| C26 | C28 | 1.389045 |
| C27 | H46 | 1.082130 |
| C27 | C28 | 1.387743 |
| C28 | H47 | 1.081556 |
Solvation input
| CPCM Dielectric | -0.03680347Eh |
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 | -2050.67277312 | Eh |
| Nuclear Repulsion | 2890.06768004 | Eh |
| Electronic Energy | -4940.74045316 | Eh |
| One Electron Energy | -8555.29380907 | Eh |
| Two Electron Energy | 3614.55335591 | Eh |
| Potential Energy | -4095.12776165 | Eh |
| Kinetic Energy | 2044.45498853 | Eh |
| Virial Ratio | 2.00304129 | |
| Dispersion correction | -0.028217705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.71563 | -13.52250 | -0.80687 |
| y | -10.96217 | 10.11676 | -0.84542 |
| z | -3.19087 | 3.60773 | 0.41685 |
| μ [Debye] | 3.15381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67277312 | Eh |
| Final Single Point Energy | -2050.70099083 | |
| CPCM Dielectric | -0.03680347 | Eh |
| Nuclear Repulsion | 2890.06768004 | Eh |
| Dispersion correction | -0.028217705 | Eh |
Report data
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