GENERAL INFO
| Title: | Cypermethrin_zeta_CONF247_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420916 |
| 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 | 1.719457 |
| Cl2 | C14 | 1.720656 |
| O3 | C15 | 1.418697 |
| O3 | C13 | 1.346384 |
| O4 | C13 | 1.205158 |
| O5 | C20 | 1.368581 |
| O5 | C23 | 1.372836 |
| N6 | C17 | 1.150281 |
| C7 | C8 | 1.492089 |
| C7 | C11 | 1.508007 |
| C7 | C9 | 1.527402 |
| C7 | C10 | 1.508310 |
| C8 | H29 | 1.087215 |
| C8 | C12 | 1.480133 |
| C8 | C9 | 1.504633 |
| C9 | H30 | 1.084227 |
| C9 | C13 | 1.469050 |
| C10 | H31 | 1.091288 |
| C10 | H33 | 1.091359 |
| C10 | H32 | 1.088113 |
| C11 | H34 | 1.091426 |
| C11 | H36 | 1.090074 |
| C11 | H35 | 1.090735 |
| C12 | C14 | 1.324872 |
| C12 | H37 | 1.084115 |
| C15 | H38 | 1.094816 |
| C15 | C17 | 1.463112 |
| C15 | C16 | 1.513437 |
| C16 | C19 | 1.386274 |
| C16 | C18 | 1.388636 |
| C18 | H39 | 1.083226 |
| C18 | C20 | 1.384882 |
| C19 | H40 | 1.082394 |
| C19 | C21 | 1.388157 |
| C20 | C22 | 1.389696 |
| C21 | C22 | 1.385517 |
| C21 | H41 | 1.081516 |
| C22 | H42 | 1.082417 |
| C23 | C24 | 1.387366 |
| C23 | C25 | 1.389516 |
| C24 | H43 | 1.082552 |
| C24 | C26 | 1.387201 |
| C25 | H44 | 1.082999 |
| C25 | C27 | 1.387853 |
| C26 | H45 | 1.081979 |
| C26 | C28 | 1.387985 |
| C27 | H46 | 1.081884 |
| C27 | C28 | 1.388279 |
| C28 | H47 | 1.081671 |
Solvation input
| CPCM Dielectric | -0.03653376Eh |
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 | -2050.67034155 | Eh |
| Nuclear Repulsion | 2789.21214131 | Eh |
| Electronic Energy | -4839.88248286 | Eh |
| One Electron Energy | -8353.78042957 | Eh |
| Two Electron Energy | 3513.89794671 | Eh |
| Potential Energy | -4095.14470519 | Eh |
| Kinetic Energy | 2044.47436363 | Eh |
| Virial Ratio | 2.00303060 | |
| Dispersion correction | -0.026599863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.11755 | 4.42960 | -1.68794 |
| y | -40.76127 | 39.53095 | -1.23031 |
| z | 11.43935 | -9.74483 | 1.69452 |
| μ [Debye] | 6.83655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67034155 | Eh |
| Final Single Point Energy | -2050.69694142 | |
| CPCM Dielectric | -0.03653376 | Eh |
| Nuclear Repulsion | 2789.21214131 | Eh |
| Dispersion correction | -0.026599863 | Eh |
Report data
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