GENERAL INFO
| Title: | Cypermethrin_theta_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421429 |
| 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 | 1.717831 |
| Cl2 | C14 | 1.720631 |
| O3 | C13 | 1.344594 |
| O3 | C15 | 1.412522 |
| O4 | C13 | 1.203405 |
| O5 | C20 | 1.362096 |
| O5 | C23 | 1.371259 |
| N6 | C17 | 1.148334 |
| C7 | C8 | 1.491302 |
| C7 | C11 | 1.509708 |
| C7 | C10 | 1.508558 |
| C7 | C9 | 1.523928 |
| C8 | C12 | 1.479791 |
| C8 | H29 | 1.087501 |
| C8 | C9 | 1.511952 |
| C9 | C13 | 1.471860 |
| C9 | H30 | 1.083978 |
| C10 | H33 | 1.091716 |
| C10 | H32 | 1.091511 |
| C10 | H31 | 1.087784 |
| C11 | H36 | 1.091748 |
| C11 | H35 | 1.090467 |
| C11 | H34 | 1.091395 |
| C12 | C14 | 1.325083 |
| C12 | H37 | 1.084524 |
| C15 | C16 | 1.516846 |
| C15 | H38 | 1.095280 |
| C15 | C17 | 1.467363 |
| C16 | C18 | 1.387424 |
| C16 | C19 | 1.389592 |
| C18 | H39 | 1.081485 |
| C18 | C20 | 1.390044 |
| C19 | H40 | 1.083034 |
| C19 | C21 | 1.386411 |
| C20 | C22 | 1.387376 |
| C21 | H41 | 1.082000 |
| C21 | C22 | 1.385565 |
| C22 | H42 | 1.082591 |
| C23 | C24 | 1.386119 |
| C23 | C25 | 1.389810 |
| C24 | H43 | 1.082765 |
| C24 | C26 | 1.387734 |
| C25 | C27 | 1.387235 |
| C25 | H44 | 1.082840 |
| C26 | H45 | 1.081976 |
| C26 | C28 | 1.387175 |
| C27 | H46 | 1.082530 |
| C27 | C28 | 1.388589 |
| C28 | H47 | 1.081832 |
Solvation input
| CPCM Dielectric | -0.02912601Eh |
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 | -2050.68012576 | Eh |
| Nuclear Repulsion | 2984.19157448 | Eh |
| Electronic Energy | -5034.87170025 | Eh |
| One Electron Energy | -8743.26604913 | Eh |
| Two Electron Energy | 3708.39434888 | Eh |
| Potential Energy | -4095.15401325 | Eh |
| Kinetic Energy | 2044.47388749 | Eh |
| Virial Ratio | 2.00303562 | |
| Dispersion correction | -0.031342353 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.80997 | 7.33102 | 1.52106 |
| y | -9.91064 | 10.16836 | 0.25772 |
| z | -17.30076 | 16.58808 | -0.71267 |
| μ [Debye] | 4.31951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68012576 | Eh |
| Final Single Point Energy | -2050.71146812 | |
| CPCM Dielectric | -0.02912601 | Eh |
| Nuclear Repulsion | 2984.19157448 | Eh |
| Dispersion correction | -0.031342353 | Eh |
Report data
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