GENERAL INFO
| Title: | Cypermethrin_beta_CONF124_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421829 |
| 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 | 1.722295 |
| Cl2 | C14 | 1.719097 |
| O3 | C13 | 1.344903 |
| O3 | C15 | 1.425664 |
| O4 | C13 | 1.206286 |
| O5 | C23 | 1.374416 |
| O5 | C20 | 1.369579 |
| N6 | C17 | 1.150217 |
| C7 | C8 | 1.487392 |
| C7 | C10 | 1.507875 |
| C7 | C11 | 1.509238 |
| C7 | C9 | 1.521302 |
| C8 | H29 | 1.087359 |
| C8 | C12 | 1.478656 |
| C8 | C9 | 1.516346 |
| C9 | H30 | 1.083599 |
| C9 | C13 | 1.468705 |
| C10 | H32 | 1.087446 |
| C10 | H31 | 1.091318 |
| C10 | H33 | 1.091055 |
| C11 | H35 | 1.090884 |
| C11 | H36 | 1.090368 |
| C11 | H34 | 1.091239 |
| C12 | H37 | 1.083954 |
| C12 | C14 | 1.325609 |
| C15 | C17 | 1.462658 |
| C15 | H38 | 1.093898 |
| C15 | C16 | 1.509403 |
| C16 | C19 | 1.387707 |
| C16 | C18 | 1.390114 |
| C18 | C20 | 1.386666 |
| C18 | H39 | 1.084421 |
| C19 | C21 | 1.387690 |
| C19 | H40 | 1.082058 |
| C20 | C22 | 1.388247 |
| C21 | C22 | 1.385750 |
| C21 | H41 | 1.081513 |
| C22 | H42 | 1.082431 |
| C23 | C25 | 1.389459 |
| C23 | C24 | 1.387481 |
| C24 | H43 | 1.082638 |
| C24 | C26 | 1.387830 |
| C25 | H44 | 1.082711 |
| C25 | C27 | 1.387810 |
| C26 | C28 | 1.388252 |
| C26 | H45 | 1.082122 |
| C27 | C28 | 1.388503 |
| C27 | H46 | 1.082142 |
| C28 | H47 | 1.081752 |
Solvation input
| CPCM Dielectric | -0.03526709Eh |
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 | -2050.67044548 | Eh |
| Nuclear Repulsion | 2882.08326898 | Eh |
| Electronic Energy | -4932.75371446 | Eh |
| One Electron Energy | -8540.55754333 | Eh |
| Two Electron Energy | 3607.80382888 | Eh |
| Potential Energy | -4095.13035639 | Eh |
| Kinetic Energy | 2044.45991092 | Eh |
| Virial Ratio | 2.00303774 | |
| Dispersion correction | -0.026644023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.02605 | -8.83885 | -0.81280 |
| y | -12.63131 | 11.38159 | -1.24972 |
| z | -9.25109 | 9.91948 | 0.66839 |
| μ [Debye] | 4.15271 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67044548 | Eh |
| Final Single Point Energy | -2050.6970895 | |
| CPCM Dielectric | -0.03526709 | Eh |
| Nuclear Repulsion | 2882.08326898 | Eh |
| Dispersion correction | -0.026644023 | Eh |
Report data
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