GENERAL INFO
| Title: | Cypermethrin_theta_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421423 |
| 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 | 1.721239 |
| Cl2 | C14 | 1.722720 |
| O3 | C13 | 1.342804 |
| O3 | C15 | 1.424098 |
| O4 | C13 | 1.203775 |
| O5 | C23 | 1.369477 |
| O5 | C20 | 1.362616 |
| N6 | C17 | 1.148292 |
| C7 | C8 | 1.501824 |
| C7 | C11 | 1.509273 |
| C7 | C10 | 1.508950 |
| C7 | C9 | 1.518020 |
| C8 | H29 | 1.083893 |
| C8 | C12 | 1.467680 |
| C8 | C9 | 1.513720 |
| C9 | C13 | 1.472736 |
| C9 | H30 | 1.084332 |
| C10 | H32 | 1.091894 |
| C10 | H33 | 1.091483 |
| C10 | H31 | 1.087958 |
| C11 | H35 | 1.089328 |
| C11 | H36 | 1.091623 |
| C11 | H34 | 1.091387 |
| C12 | C14 | 1.326796 |
| C12 | H37 | 1.083489 |
| C15 | C16 | 1.510259 |
| C15 | H38 | 1.094668 |
| C15 | C17 | 1.464262 |
| C16 | C18 | 1.385892 |
| C16 | C19 | 1.390221 |
| C18 | H39 | 1.083066 |
| C18 | C20 | 1.389447 |
| C19 | H40 | 1.083175 |
| C19 | C21 | 1.385466 |
| C20 | C22 | 1.387475 |
| C21 | H41 | 1.081938 |
| C21 | C22 | 1.386875 |
| C22 | H42 | 1.082759 |
| C23 | C24 | 1.387458 |
| C23 | C25 | 1.390076 |
| C24 | H43 | 1.082912 |
| C24 | C26 | 1.387383 |
| C25 | H44 | 1.083114 |
| C25 | C27 | 1.387439 |
| C26 | H45 | 1.082411 |
| C26 | C28 | 1.387726 |
| C27 | H46 | 1.082362 |
| C27 | C28 | 1.388467 |
| C28 | H47 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03089055Eh |
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 | -2050.68648602 | Eh |
| Nuclear Repulsion | 2742.98815248 | Eh |
| Electronic Energy | -4793.67463850 | Eh |
| One Electron Energy | -8261.21148660 | Eh |
| Two Electron Energy | 3467.53684810 | Eh |
| Potential Energy | -4095.16471088 | Eh |
| Kinetic Energy | 2044.47822486 | Eh |
| Virial Ratio | 2.00303660 | |
| Dispersion correction | -0.024388384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.53405 | 15.16999 | 0.63594 |
| y | 22.89368 | -22.76506 | 0.12863 |
| z | -15.80274 | 14.30174 | -1.50100 |
| μ [Debye] | 4.15641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68648602 | Eh |
| Final Single Point Energy | -2050.7108744 | |
| CPCM Dielectric | -0.03089055 | Eh |
| Nuclear Repulsion | 2742.98815248 | Eh |
| Dispersion correction | -0.024388384 | Eh |
Report data
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