GENERAL INFO
| Title: | Cypermethrin_zeta_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420964 |
| 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 | 1.721152 |
| Cl2 | C14 | 1.722671 |
| O3 | C15 | 1.417835 |
| O3 | C13 | 1.345476 |
| O4 | C13 | 1.205016 |
| O5 | C20 | 1.366325 |
| O5 | C23 | 1.373878 |
| N6 | C17 | 1.150213 |
| C7 | C8 | 1.501717 |
| C7 | C9 | 1.518028 |
| C7 | C10 | 1.508260 |
| C7 | C11 | 1.508582 |
| C8 | C12 | 1.467783 |
| C8 | H29 | 1.084282 |
| C8 | C9 | 1.515052 |
| C9 | H30 | 1.083913 |
| C9 | C13 | 1.470797 |
| C10 | H33 | 1.090999 |
| C10 | H31 | 1.087507 |
| C10 | H32 | 1.091504 |
| C11 | H35 | 1.088948 |
| C11 | H34 | 1.090936 |
| C11 | H36 | 1.091155 |
| C12 | H37 | 1.083434 |
| C12 | C14 | 1.326566 |
| C15 | C16 | 1.513054 |
| C15 | C17 | 1.464096 |
| C15 | H38 | 1.094976 |
| C16 | C19 | 1.388946 |
| C16 | C18 | 1.387065 |
| C18 | C20 | 1.389211 |
| C18 | H39 | 1.083339 |
| C19 | H40 | 1.081994 |
| C19 | C21 | 1.386491 |
| C20 | C22 | 1.387998 |
| C21 | H41 | 1.081617 |
| C21 | C22 | 1.386030 |
| C22 | H42 | 1.082408 |
| C23 | C24 | 1.389403 |
| C23 | C25 | 1.387721 |
| C24 | H43 | 1.082608 |
| C24 | C26 | 1.387939 |
| C25 | C27 | 1.387540 |
| C25 | H44 | 1.082632 |
| C26 | C28 | 1.388619 |
| C26 | H45 | 1.082052 |
| C27 | C28 | 1.387997 |
| C27 | H46 | 1.082123 |
| C28 | H47 | 1.081699 |
Solvation input
| CPCM Dielectric | -0.03784677Eh |
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 | -2050.67275258 | Eh |
| Nuclear Repulsion | 2670.71738869 | Eh |
| Electronic Energy | -4721.39014126 | Eh |
| One Electron Energy | -8116.72581300 | Eh |
| Two Electron Energy | 3395.33567173 | Eh |
| Potential Energy | -4095.12141686 | Eh |
| Kinetic Energy | 2044.44866428 | Eh |
| Virial Ratio | 2.00304438 | |
| Dispersion correction | -0.023463928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.07640 | -23.47621 | 0.60019 |
| y | -26.31792 | 26.43584 | 0.11792 |
| z | -7.41744 | 6.22927 | -1.18816 |
| μ [Debye] | 3.39676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67275258 | Eh |
| Final Single Point Energy | -2050.69621651 | |
| CPCM Dielectric | -0.03784677 | Eh |
| Nuclear Repulsion | 2670.71738869 | Eh |
| Dispersion correction | -0.023463928 | Eh |
Report data
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