GENERAL INFO
| Title: | Cypermethrin_beta_CONF283_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457419 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721642 |
| Cl2 | C14 | 1.723083 |
| O3 | C13 | 1.343715 |
| O3 | C15 | 1.421712 |
| O4 | C13 | 1.205178 |
| O5 | C23 | 1.376656 |
| O5 | C20 | 1.365170 |
| N6 | C17 | 1.150127 |
| C7 | C10 | 1.507884 |
| C7 | C11 | 1.508972 |
| C7 | C9 | 1.517257 |
| C7 | C8 | 1.502449 |
| C8 | C12 | 1.467909 |
| C8 | H29 | 1.084088 |
| C8 | C9 | 1.512449 |
| C9 | H30 | 1.084334 |
| C9 | C13 | 1.472879 |
| C10 | H33 | 1.087979 |
| C10 | H31 | 1.091283 |
| C10 | H32 | 1.091215 |
| C11 | H35 | 1.091361 |
| C11 | H36 | 1.090956 |
| C11 | H34 | 1.089147 |
| C12 | C14 | 1.326565 |
| C12 | H37 | 1.083448 |
| C15 | C16 | 1.510927 |
| C15 | H38 | 1.094872 |
| C15 | C17 | 1.463883 |
| C16 | C18 | 1.385017 |
| C16 | C19 | 1.390652 |
| C18 | H39 | 1.083440 |
| C18 | C20 | 1.390044 |
| C19 | C21 | 1.385015 |
| C19 | H40 | 1.082572 |
| C20 | C22 | 1.388594 |
| C21 | C22 | 1.388402 |
| C21 | H41 | 1.081667 |
| C22 | H42 | 1.082059 |
| C23 | C25 | 1.388818 |
| C23 | C24 | 1.385736 |
| C24 | H43 | 1.082539 |
| C24 | C26 | 1.388810 |
| C25 | C27 | 1.387196 |
| C25 | H44 | 1.082929 |
| C26 | H45 | 1.082046 |
| C26 | C28 | 1.387596 |
| C27 | H46 | 1.082047 |
| C27 | C28 | 1.389532 |
| C28 | H47 | 1.081779 |
Solvation input
| CPCM Dielectric | -0.03756117Eh |
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 | -2050.67299935 | Eh |
| Nuclear Repulsion | 2663.43960668 | Eh |
| Electronic Energy | -4714.11260602 | Eh |
| One Electron Energy | -8102.43545329 | Eh |
| Two Electron Energy | 3388.32284727 | Eh |
| Potential Energy | -4095.12090810 | Eh |
| Kinetic Energy | 2044.44790876 | Eh |
| Virial Ratio | 2.00304488 | |
| Dispersion correction | -0.022680327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.77859 | -20.59386 | -0.81526 |
| y | 4.87032 | -4.83520 | 0.03512 |
| z | 8.21241 | -8.64221 | -0.42980 |
| μ [Debye] | 2.34428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67299935 | Eh |
| Final Single Point Energy | -2050.69567967 | |
| CPCM Dielectric | -0.03756117 | Eh |
| Nuclear Repulsion | 2663.43960668 | Eh |
| Dispersion correction | -0.022680327 | Eh |
Report data
This HTML file
