GENERAL INFO
| Title: | Cypermethrin_theta_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457770 |
| 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 | 1.721615 |
| Cl2 | C14 | 1.722711 |
| O3 | C15 | 1.419162 |
| O3 | C13 | 1.344974 |
| O4 | C13 | 1.202659 |
| O5 | C20 | 1.361618 |
| O5 | C23 | 1.370425 |
| N6 | C17 | 1.147944 |
| C7 | C9 | 1.518669 |
| C7 | C11 | 1.508662 |
| C7 | C8 | 1.504924 |
| C7 | C10 | 1.509048 |
| C8 | C9 | 1.509617 |
| C8 | C12 | 1.468217 |
| C8 | H29 | 1.084120 |
| C9 | H30 | 1.084646 |
| C9 | C13 | 1.473586 |
| C10 | H31 | 1.091853 |
| C10 | H33 | 1.088141 |
| C10 | H32 | 1.091607 |
| C11 | H34 | 1.091424 |
| C11 | H35 | 1.089368 |
| C11 | H36 | 1.091692 |
| C12 | C14 | 1.327017 |
| C12 | H37 | 1.083679 |
| C15 | H38 | 1.095410 |
| C15 | C17 | 1.463888 |
| C15 | C16 | 1.513138 |
| C16 | C18 | 1.387362 |
| C16 | C19 | 1.386877 |
| C18 | C20 | 1.386740 |
| C18 | H39 | 1.083486 |
| C19 | H40 | 1.082549 |
| C19 | C21 | 1.387384 |
| C20 | C22 | 1.390427 |
| C21 | C22 | 1.386126 |
| C21 | H41 | 1.082018 |
| C22 | H42 | 1.082304 |
| C23 | C24 | 1.389059 |
| C23 | C25 | 1.386571 |
| C24 | C26 | 1.386864 |
| C24 | H43 | 1.083085 |
| C25 | H44 | 1.082879 |
| C25 | C27 | 1.388079 |
| C26 | H45 | 1.082258 |
| C26 | C28 | 1.388974 |
| C27 | H46 | 1.082404 |
| C27 | C28 | 1.387588 |
| C28 | H47 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.03159245Eh |
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 | -2050.68571067 | Eh |
| Nuclear Repulsion | 2718.68443074 | Eh |
| Electronic Energy | -4769.37014141 | Eh |
| One Electron Energy | -8212.68828331 | Eh |
| Two Electron Energy | 3443.31814190 | Eh |
| Potential Energy | -4095.16804043 | Eh |
| Kinetic Energy | 2044.48232976 | Eh |
| Virial Ratio | 2.00303421 | |
| Dispersion correction | -0.024784133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.63318 | 2.44470 | 0.81152 |
| y | 42.17838 | -40.79631 | 1.38207 |
| z | 3.03328 | -2.15517 | 0.87811 |
| μ [Debye] | 4.64513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68571067 | Eh |
| Final Single Point Energy | -2050.7104948 | |
| CPCM Dielectric | -0.03159245 | Eh |
| Nuclear Repulsion | 2718.68443074 | Eh |
| Dispersion correction | -0.024784133 | Eh |
Report data
This HTML file
