GENERAL INFO
| Title: | Cypermethrin_zeta_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421057 |
| 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 | 1.720340 |
| Cl2 | C14 | 1.722048 |
| O3 | C13 | 1.346576 |
| O3 | C15 | 1.415175 |
| O4 | C13 | 1.202605 |
| O5 | C20 | 1.365157 |
| O5 | C23 | 1.370260 |
| N6 | C17 | 1.148458 |
| C7 | C8 | 1.500717 |
| C7 | C10 | 1.509122 |
| C7 | C9 | 1.515632 |
| C7 | C11 | 1.509606 |
| C8 | H29 | 1.084374 |
| C8 | C12 | 1.468002 |
| C8 | C9 | 1.519259 |
| C9 | H30 | 1.083919 |
| C9 | C13 | 1.471238 |
| C10 | H32 | 1.091584 |
| C10 | H31 | 1.091171 |
| C10 | H33 | 1.087209 |
| C11 | H34 | 1.091643 |
| C11 | H35 | 1.091454 |
| C11 | H36 | 1.089221 |
| C12 | C14 | 1.326606 |
| C12 | H37 | 1.083604 |
| C15 | C17 | 1.465607 |
| C15 | H38 | 1.095509 |
| C15 | C16 | 1.513985 |
| C16 | C19 | 1.388673 |
| C16 | C18 | 1.387929 |
| C18 | H39 | 1.083307 |
| C18 | C20 | 1.389197 |
| C19 | H40 | 1.082900 |
| C19 | C21 | 1.386519 |
| C20 | C22 | 1.387348 |
| C21 | C22 | 1.386287 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082642 |
| C23 | C25 | 1.387188 |
| C23 | C24 | 1.389675 |
| C24 | H43 | 1.083212 |
| C24 | C26 | 1.387490 |
| C25 | H44 | 1.082830 |
| C25 | C27 | 1.388046 |
| C26 | H45 | 1.082436 |
| C26 | C28 | 1.388827 |
| C27 | H46 | 1.082437 |
| C27 | C28 | 1.387895 |
| C28 | H47 | 1.082091 |
Solvation input
| CPCM Dielectric | -0.03144166Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68535733 | Eh |
| Nuclear Repulsion | 2785.62407140 | Eh |
| Electronic Energy | -4836.30942872 | Eh |
| One Electron Energy | -8346.01603576 | Eh |
| Two Electron Energy | 3509.70660703 | Eh |
| Potential Energy | -4095.15696056 | Eh |
| Kinetic Energy | 2044.47160324 | Eh |
| Virial Ratio | 2.00303930 | |
| Dispersion correction | -0.026108013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.34139 | -4.39449 | -1.05310 |
| y | -32.29351 | 31.44763 | -0.84588 |
| z | 16.31665 | -14.81021 | 1.50644 |
| μ [Debye] | 5.14291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68535733 | Eh |
| Final Single Point Energy | -2050.71146534 | |
| CPCM Dielectric | -0.03144166 | Eh |
| Nuclear Repulsion | 2785.6240714 | Eh |
| Dispersion correction | -0.026108013 | Eh |
Report data
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