GENERAL INFO
| Title: | Cypermethrin_theta_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421459 |
| 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 | 1.719647 |
| Cl2 | C14 | 1.720120 |
| O3 | C13 | 1.344189 |
| O3 | C15 | 1.421977 |
| O4 | C13 | 1.204081 |
| O5 | C20 | 1.361796 |
| O5 | C23 | 1.369341 |
| N6 | C17 | 1.148346 |
| C7 | C9 | 1.524700 |
| C7 | C8 | 1.488521 |
| C7 | C10 | 1.508223 |
| C7 | C11 | 1.508803 |
| C8 | C9 | 1.512194 |
| C8 | C12 | 1.479400 |
| C8 | H29 | 1.087424 |
| C9 | H30 | 1.084180 |
| C9 | C13 | 1.470617 |
| C10 | H32 | 1.090493 |
| C10 | H31 | 1.090970 |
| C10 | H33 | 1.086666 |
| C11 | H35 | 1.091135 |
| C11 | H36 | 1.090125 |
| C11 | H34 | 1.091412 |
| C12 | H37 | 1.084184 |
| C12 | C14 | 1.325075 |
| C15 | C16 | 1.510407 |
| C15 | C17 | 1.464180 |
| C15 | H38 | 1.094192 |
| C16 | C19 | 1.386566 |
| C16 | C18 | 1.390768 |
| C18 | H39 | 1.083993 |
| C18 | C20 | 1.387347 |
| C19 | H40 | 1.082412 |
| C19 | C21 | 1.388127 |
| C20 | C22 | 1.390802 |
| C21 | H41 | 1.082060 |
| C21 | C22 | 1.383913 |
| C22 | H42 | 1.082758 |
| C23 | C25 | 1.390134 |
| C23 | C24 | 1.387712 |
| C24 | H43 | 1.083409 |
| C24 | C26 | 1.387603 |
| C25 | H44 | 1.083137 |
| C25 | C27 | 1.387704 |
| C26 | C28 | 1.388288 |
| C26 | H45 | 1.082590 |
| C27 | H46 | 1.082718 |
| C27 | C28 | 1.388721 |
| C28 | H47 | 1.082060 |
Solvation input
| CPCM Dielectric | -0.03001908Eh |
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 | -2050.68479945 | Eh |
| Nuclear Repulsion | 2764.12150058 | Eh |
| Electronic Energy | -4814.80630003 | Eh |
| One Electron Energy | -8303.98868706 | Eh |
| Two Electron Energy | 3489.18238703 | Eh |
| Potential Energy | -4095.16216015 | Eh |
| Kinetic Energy | 2044.47736070 | Eh |
| Virial Ratio | 2.00303620 | |
| Dispersion correction | -0.024459569 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.52376 | 3.10733 | 0.58357 |
| y | 25.51403 | -25.72533 | -0.21130 |
| z | 26.99683 | -25.03080 | 1.96603 |
| μ [Debye] | 5.24035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68479945 | Eh |
| Final Single Point Energy | -2050.70925902 | |
| CPCM Dielectric | -0.03001908 | Eh |
| Nuclear Repulsion | 2764.12150058 | Eh |
| Dispersion correction | -0.024459569 | Eh |
Report data
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