GENERAL INFO
| Title: | Cypermethrin_theta_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457764 |
| 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 | 1.721481 |
| Cl2 | C14 | 1.723078 |
| O3 | C15 | 1.418688 |
| O3 | C13 | 1.344912 |
| O4 | C13 | 1.202643 |
| O5 | C23 | 1.368578 |
| O5 | C20 | 1.363749 |
| N6 | C17 | 1.148265 |
| C7 | C11 | 1.509404 |
| C7 | C8 | 1.504679 |
| C7 | C10 | 1.509200 |
| C7 | C9 | 1.519067 |
| C8 | C12 | 1.468010 |
| C8 | H29 | 1.084029 |
| C8 | C9 | 1.510358 |
| C9 | H30 | 1.084653 |
| C9 | C13 | 1.473383 |
| C10 | H31 | 1.088243 |
| C10 | H33 | 1.091532 |
| C10 | H32 | 1.091823 |
| C11 | H34 | 1.089197 |
| C11 | H35 | 1.091649 |
| C11 | H36 | 1.091345 |
| C12 | C14 | 1.326786 |
| C12 | H37 | 1.083733 |
| C15 | C16 | 1.513409 |
| C15 | H38 | 1.095482 |
| C15 | C17 | 1.464692 |
| C16 | C19 | 1.386339 |
| C16 | C18 | 1.388237 |
| C18 | H39 | 1.083431 |
| C18 | C20 | 1.385764 |
| C19 | C21 | 1.387971 |
| C19 | H40 | 1.082773 |
| C20 | C22 | 1.390574 |
| C21 | C22 | 1.385683 |
| C21 | H41 | 1.081955 |
| C22 | H42 | 1.082698 |
| C23 | C24 | 1.387754 |
| C23 | C25 | 1.390184 |
| C24 | C26 | 1.387229 |
| C24 | H43 | 1.082952 |
| C25 | C27 | 1.387629 |
| C25 | H44 | 1.083230 |
| C26 | H45 | 1.082445 |
| C26 | C28 | 1.388124 |
| C27 | C28 | 1.388385 |
| C27 | H46 | 1.082427 |
| C28 | H47 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03197610Eh |
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 | -2050.68573376 | Eh |
| Nuclear Repulsion | 2750.76047649 | Eh |
| Electronic Energy | -4801.44621024 | Eh |
| One Electron Energy | -8276.57273089 | Eh |
| Two Electron Energy | 3475.12652065 | Eh |
| Potential Energy | -4095.15355675 | Eh |
| Kinetic Energy | 2044.46782300 | Eh |
| Virial Ratio | 2.00304133 | |
| Dispersion correction | -0.025513508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.20968 | 4.26769 | 1.05800 |
| y | 38.68714 | -37.39369 | 1.29344 |
| z | -0.56026 | 1.33403 | 0.77377 |
| μ [Debye] | 4.68069 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68573376 | Eh |
| Final Single Point Energy | -2050.71124726 | |
| CPCM Dielectric | -0.0319761 | Eh |
| Nuclear Repulsion | 2750.76047649 | Eh |
| Dispersion correction | -0.025513508 | Eh |
Report data
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