GENERAL INFO
| Title: | Cypermethrin_beta_CONF214_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421790 |
| 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 | 1.721519 |
| Cl2 | C14 | 1.719958 |
| O3 | C13 | 1.346788 |
| O3 | C15 | 1.427168 |
| O4 | C13 | 1.206153 |
| O5 | C23 | 1.377710 |
| O5 | C20 | 1.364591 |
| N6 | C17 | 1.149998 |
| C7 | C9 | 1.520580 |
| C7 | C10 | 1.507226 |
| C7 | C11 | 1.509420 |
| C7 | C8 | 1.486369 |
| C8 | C9 | 1.519500 |
| C8 | H29 | 1.087220 |
| C8 | C12 | 1.478097 |
| C9 | H30 | 1.083410 |
| C9 | C13 | 1.467993 |
| C10 | H32 | 1.087548 |
| C10 | H31 | 1.091319 |
| C10 | H33 | 1.090929 |
| C11 | H36 | 1.090893 |
| C11 | H34 | 1.090187 |
| C11 | H35 | 1.091259 |
| C12 | C14 | 1.325805 |
| C12 | H37 | 1.083932 |
| C15 | H38 | 1.093222 |
| C15 | C17 | 1.461599 |
| C15 | C16 | 1.509462 |
| C16 | C19 | 1.389073 |
| C16 | C18 | 1.389586 |
| C18 | H39 | 1.082468 |
| C18 | C20 | 1.389431 |
| C19 | C21 | 1.386375 |
| C19 | H40 | 1.083002 |
| C20 | C22 | 1.389547 |
| C21 | C22 | 1.384946 |
| C21 | H41 | 1.081649 |
| C22 | H42 | 1.082526 |
| C23 | C24 | 1.388818 |
| C23 | C25 | 1.385987 |
| C24 | H43 | 1.083340 |
| C24 | C26 | 1.387009 |
| C25 | C27 | 1.389002 |
| C25 | H44 | 1.082860 |
| C26 | C28 | 1.389885 |
| C26 | H45 | 1.082289 |
| C27 | H46 | 1.082337 |
| C27 | C28 | 1.388160 |
| C28 | H47 | 1.081812 |
Solvation input
| CPCM Dielectric | -0.03391525Eh |
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 | -2050.66963118 | Eh |
| Nuclear Repulsion | 2887.77185674 | Eh |
| Electronic Energy | -4938.44148793 | Eh |
| One Electron Energy | -8551.66049432 | Eh |
| Two Electron Energy | 3613.21900640 | Eh |
| Potential Energy | -4095.12430052 | Eh |
| Kinetic Energy | 2044.45466934 | Eh |
| Virial Ratio | 2.00303991 | |
| Dispersion correction | -0.026749199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.85083 | -0.93918 | -1.79001 |
| y | -7.78977 | 7.40295 | -0.38682 |
| z | 22.44870 | -22.08311 | 0.36559 |
| μ [Debye] | 4.74671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66963118 | Eh |
| Final Single Point Energy | -2050.69638038 | |
| CPCM Dielectric | -0.03391525 | Eh |
| Nuclear Repulsion | 2887.77185674 | Eh |
| Dispersion correction | -0.026749199 | Eh |
Report data
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