GENERAL INFO
| Title: | Cypermethrin_zeta_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458341 |
| 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 | 1.721557 |
| Cl2 | C14 | 1.722441 |
| O3 | C13 | 1.345045 |
| O3 | C15 | 1.425975 |
| O4 | C13 | 1.205672 |
| O5 | C20 | 1.367881 |
| O5 | C23 | 1.376523 |
| N6 | C17 | 1.149917 |
| C7 | C11 | 1.509853 |
| C7 | C8 | 1.498130 |
| C7 | C10 | 1.509397 |
| C7 | C9 | 1.515648 |
| C8 | H29 | 1.083965 |
| C8 | C12 | 1.466817 |
| C8 | C9 | 1.522823 |
| C9 | H30 | 1.083482 |
| C9 | C13 | 1.470454 |
| C10 | H31 | 1.091850 |
| C10 | H33 | 1.091353 |
| C10 | H32 | 1.087451 |
| C11 | H36 | 1.091643 |
| C11 | H35 | 1.089149 |
| C11 | H34 | 1.091130 |
| C12 | C14 | 1.327351 |
| C12 | H37 | 1.083484 |
| C15 | C17 | 1.463732 |
| C15 | H38 | 1.094386 |
| C15 | C16 | 1.507881 |
| C16 | C19 | 1.387028 |
| C16 | C18 | 1.390136 |
| C18 | C20 | 1.386146 |
| C18 | H39 | 1.083924 |
| C19 | C21 | 1.388348 |
| C19 | H40 | 1.081872 |
| C20 | C22 | 1.389431 |
| C21 | H41 | 1.081445 |
| C21 | C22 | 1.384989 |
| C22 | H42 | 1.082359 |
| C23 | C24 | 1.389605 |
| C23 | C25 | 1.385968 |
| C24 | C26 | 1.386820 |
| C24 | H43 | 1.082598 |
| C25 | H44 | 1.082379 |
| C25 | C27 | 1.388543 |
| C26 | H45 | 1.081977 |
| C26 | C28 | 1.388971 |
| C27 | C28 | 1.387631 |
| C27 | H46 | 1.081885 |
| C28 | H47 | 1.081686 |
Solvation input
| CPCM Dielectric | -0.03541645Eh |
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 | -2050.67277300 | Eh |
| Nuclear Repulsion | 2690.94060229 | Eh |
| Electronic Energy | -4741.61337529 | Eh |
| One Electron Energy | -8157.47664478 | Eh |
| Two Electron Energy | 3415.86326949 | Eh |
| Potential Energy | -4095.12605098 | Eh |
| Kinetic Energy | 2044.45327798 | Eh |
| Virial Ratio | 2.00304213 | |
| Dispersion correction | -0.023152927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.65928 | -7.89517 | -0.23589 |
| y | -28.16997 | 28.03308 | -0.13689 |
| z | 24.11816 | -22.35361 | 1.76455 |
| μ [Debye] | 4.53840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.672773 | Eh |
| Final Single Point Energy | -2050.69592593 | |
| CPCM Dielectric | -0.03541645 | Eh |
| Nuclear Repulsion | 2690.94060229 | Eh |
| Dispersion correction | -0.023152927 | Eh |
Report data
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