GENERAL INFO
| Title: | Cypermethrin_theta_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457762 |
| 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 | 1.721629 |
| Cl2 | C14 | 1.722858 |
| O3 | C13 | 1.342804 |
| O3 | C15 | 1.422684 |
| O4 | C13 | 1.203416 |
| O5 | C23 | 1.368407 |
| O5 | C20 | 1.361180 |
| N6 | C17 | 1.148525 |
| C7 | C9 | 1.517570 |
| C7 | C11 | 1.508953 |
| C7 | C8 | 1.502583 |
| C7 | C10 | 1.508735 |
| C8 | C9 | 1.513323 |
| C8 | H29 | 1.083999 |
| C8 | C12 | 1.467840 |
| C9 | C13 | 1.473079 |
| C9 | H30 | 1.084315 |
| C10 | H32 | 1.091422 |
| C10 | H33 | 1.088162 |
| C10 | H31 | 1.091923 |
| C11 | H36 | 1.089417 |
| C11 | H34 | 1.091604 |
| C11 | H35 | 1.091418 |
| C12 | C14 | 1.326900 |
| C12 | H37 | 1.083551 |
| C15 | C16 | 1.511274 |
| C15 | H38 | 1.094976 |
| C15 | C17 | 1.464311 |
| C16 | C18 | 1.386606 |
| C16 | C19 | 1.389433 |
| C18 | H39 | 1.082965 |
| C18 | C20 | 1.389498 |
| C19 | H40 | 1.083058 |
| C19 | C21 | 1.385893 |
| C20 | C22 | 1.388743 |
| C21 | H41 | 1.081959 |
| C21 | C22 | 1.385955 |
| C22 | H42 | 1.082772 |
| C23 | C24 | 1.388301 |
| C23 | C25 | 1.390030 |
| C24 | H43 | 1.082942 |
| C24 | C26 | 1.386945 |
| C25 | C27 | 1.388148 |
| C25 | H44 | 1.083041 |
| C26 | C28 | 1.388130 |
| C26 | H45 | 1.082452 |
| C27 | C28 | 1.388295 |
| C27 | H46 | 1.082386 |
| C28 | H47 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03107506Eh |
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 | -2050.68618962 | Eh |
| Nuclear Repulsion | 2726.89831738 | Eh |
| Electronic Energy | -4777.58450699 | Eh |
| One Electron Energy | -8229.01828868 | Eh |
| Two Electron Energy | 3451.43378169 | Eh |
| Potential Energy | -4095.15381268 | Eh |
| Kinetic Energy | 2044.46762307 | Eh |
| Virial Ratio | 2.00304166 | |
| Dispersion correction | -0.024085308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.25839 | 16.77253 | 0.51414 |
| y | 22.73160 | -22.64464 | 0.08696 |
| z | -15.08075 | 13.63485 | -1.44590 |
| μ [Debye] | 3.90688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68618962 | Eh |
| Final Single Point Energy | -2050.71027492 | |
| CPCM Dielectric | -0.03107506 | Eh |
| Nuclear Repulsion | 2726.89831738 | Eh |
| Dispersion correction | -0.024085308 | Eh |
Report data
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