GENERAL INFO
| Title: | Cypermethrin_theta_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421499 |
| 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 | 1.719260 |
| Cl2 | C14 | 1.720294 |
| O3 | C15 | 1.414321 |
| O3 | C13 | 1.349322 |
| O4 | C13 | 1.202343 |
| O5 | C23 | 1.369513 |
| O5 | C20 | 1.364994 |
| N6 | C17 | 1.147793 |
| C7 | C8 | 1.489951 |
| C7 | C9 | 1.525416 |
| C7 | C11 | 1.508630 |
| C7 | C10 | 1.508015 |
| C8 | C12 | 1.479783 |
| C8 | C9 | 1.507582 |
| C8 | H29 | 1.087491 |
| C9 | H30 | 1.084159 |
| C9 | C13 | 1.470680 |
| C10 | H33 | 1.091159 |
| C10 | H32 | 1.087895 |
| C10 | H31 | 1.091456 |
| C11 | H34 | 1.091550 |
| C11 | H36 | 1.090382 |
| C11 | H35 | 1.091164 |
| C12 | H37 | 1.084281 |
| C12 | C14 | 1.325006 |
| C15 | C16 | 1.517156 |
| C15 | H38 | 1.095778 |
| C15 | C17 | 1.465533 |
| C16 | C19 | 1.390732 |
| C16 | C18 | 1.387189 |
| C18 | C20 | 1.389754 |
| C18 | H39 | 1.081990 |
| C19 | C21 | 1.385353 |
| C19 | H40 | 1.083030 |
| C20 | C22 | 1.385390 |
| C21 | C22 | 1.386430 |
| C21 | H41 | 1.081792 |
| C22 | H42 | 1.082264 |
| C23 | C24 | 1.389702 |
| C23 | C25 | 1.387698 |
| C24 | C26 | 1.387521 |
| C24 | H43 | 1.083192 |
| C25 | H44 | 1.083075 |
| C25 | C27 | 1.387635 |
| C26 | C28 | 1.388486 |
| C26 | H45 | 1.082369 |
| C27 | H46 | 1.082471 |
| C27 | C28 | 1.387763 |
| C28 | H47 | 1.082054 |
Solvation input
| CPCM Dielectric | -0.02934328Eh |
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 | -2050.68334691 | Eh |
| Nuclear Repulsion | 2830.91187440 | Eh |
| Electronic Energy | -4881.59522131 | Eh |
| One Electron Energy | -8436.90943020 | Eh |
| Two Electron Energy | 3555.31420889 | Eh |
| Potential Energy | -4095.15831130 | Eh |
| Kinetic Energy | 2044.47496439 | Eh |
| Virial Ratio | 2.00303666 | |
| Dispersion correction | -0.027596992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.67770 | -4.90375 | 1.77395 |
| y | 35.67174 | -34.14811 | 1.52363 |
| z | 15.67892 | -14.42222 | 1.25670 |
| μ [Debye] | 6.74780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68334691 | Eh |
| Final Single Point Energy | -2050.7109439 | |
| CPCM Dielectric | -0.02934328 | Eh |
| Nuclear Repulsion | 2830.9118744 | Eh |
| Dispersion correction | -0.027596992 | Eh |
Report data
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