GENERAL INFO
| Title: | Cypermethrin_beta_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457458 |
| 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 | 1.722403 |
| Cl2 | C14 | 1.721783 |
| O3 | C13 | 1.344887 |
| O3 | C15 | 1.429127 |
| O4 | C13 | 1.205794 |
| O5 | C23 | 1.375373 |
| O5 | C20 | 1.370078 |
| N6 | C17 | 1.149929 |
| C7 | C8 | 1.500131 |
| C7 | C10 | 1.508456 |
| C7 | C11 | 1.509635 |
| C7 | C9 | 1.516534 |
| C8 | H29 | 1.084479 |
| C8 | C12 | 1.466963 |
| C8 | C9 | 1.518378 |
| C9 | H30 | 1.083796 |
| C9 | C13 | 1.471364 |
| C10 | H31 | 1.090889 |
| C10 | H32 | 1.087470 |
| C10 | H33 | 1.091451 |
| C11 | H35 | 1.091048 |
| C11 | H36 | 1.088948 |
| C11 | H34 | 1.091461 |
| C12 | C14 | 1.326751 |
| C12 | H37 | 1.083471 |
| C15 | H38 | 1.094018 |
| C15 | C17 | 1.462542 |
| C15 | C16 | 1.507470 |
| C16 | C19 | 1.391239 |
| C16 | C18 | 1.385946 |
| C18 | H39 | 1.082201 |
| C18 | C20 | 1.388214 |
| C19 | H40 | 1.082981 |
| C19 | C21 | 1.384948 |
| C20 | C22 | 1.384677 |
| C21 | C22 | 1.388229 |
| C21 | H41 | 1.081220 |
| C22 | H42 | 1.082172 |
| C23 | C24 | 1.390493 |
| C23 | C25 | 1.387113 |
| C24 | H43 | 1.082525 |
| C24 | C26 | 1.387169 |
| C25 | H44 | 1.082613 |
| C25 | C27 | 1.387897 |
| C26 | H45 | 1.082249 |
| C26 | C28 | 1.388455 |
| C27 | H46 | 1.082075 |
| C27 | C28 | 1.388125 |
| C28 | H47 | 1.081532 |
Solvation input
| CPCM Dielectric | -0.03553096Eh |
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 | -2050.67181197 | Eh |
| Nuclear Repulsion | 2834.62508444 | Eh |
| Electronic Energy | -4885.29689641 | Eh |
| One Electron Energy | -8444.58881870 | Eh |
| Two Electron Energy | 3559.29192229 | Eh |
| Potential Energy | -4095.13523776 | Eh |
| Kinetic Energy | 2044.46342579 | Eh |
| Virial Ratio | 2.00303668 | |
| Dispersion correction | -0.025720327 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.23361 | -10.36749 | -1.13388 |
| y | -9.51504 | 8.88956 | -0.62548 |
| z | 14.34288 | -14.61584 | -0.27297 |
| μ [Debye] | 3.36384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67181197 | Eh |
| Final Single Point Energy | -2050.6975323 | |
| CPCM Dielectric | -0.03553096 | Eh |
| Nuclear Repulsion | 2834.62508444 | Eh |
| Dispersion correction | -0.025720327 | Eh |
Report data
This HTML file
