GENERAL INFO
| Title: | Cypermethrin_theta_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421387 |
| 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 | 1.719672 |
| Cl2 | C14 | 1.723400 |
| O3 | C13 | 1.341793 |
| O3 | C15 | 1.417843 |
| O4 | C13 | 1.203811 |
| O5 | C20 | 1.361660 |
| O5 | C23 | 1.368500 |
| N6 | C17 | 1.148312 |
| C7 | C8 | 1.500364 |
| C7 | C11 | 1.509177 |
| C7 | C9 | 1.515708 |
| C7 | C10 | 1.508573 |
| C8 | H29 | 1.082853 |
| C8 | C12 | 1.467152 |
| C8 | C9 | 1.519126 |
| C9 | H30 | 1.084381 |
| C9 | C13 | 1.474455 |
| C10 | H31 | 1.091626 |
| C10 | H33 | 1.088105 |
| C10 | H32 | 1.091628 |
| C11 | H34 | 1.091531 |
| C11 | H36 | 1.089444 |
| C11 | H35 | 1.091398 |
| C12 | H37 | 1.083384 |
| C12 | C14 | 1.327839 |
| C15 | C17 | 1.464548 |
| C15 | H38 | 1.095290 |
| C15 | C16 | 1.514106 |
| C16 | C18 | 1.390569 |
| C16 | C19 | 1.386340 |
| C18 | C20 | 1.388005 |
| C18 | H39 | 1.083424 |
| C19 | H40 | 1.082621 |
| C19 | C21 | 1.387691 |
| C20 | C22 | 1.390023 |
| C21 | C22 | 1.384298 |
| C21 | H41 | 1.081888 |
| C22 | H42 | 1.082678 |
| C23 | C24 | 1.388941 |
| C23 | C25 | 1.389117 |
| C24 | H43 | 1.082956 |
| C24 | C26 | 1.386049 |
| C25 | C27 | 1.388568 |
| C25 | H44 | 1.082761 |
| C26 | H45 | 1.082402 |
| C26 | C28 | 1.387813 |
| C27 | C28 | 1.387481 |
| C27 | H46 | 1.082513 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03172387Eh |
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 | -2050.68227133 | Eh |
| Nuclear Repulsion | 2936.67518974 | Eh |
| Electronic Energy | -4987.35746107 | Eh |
| One Electron Energy | -8649.01042532 | Eh |
| Two Electron Energy | 3661.65296425 | Eh |
| Potential Energy | -4095.15350239 | Eh |
| Kinetic Energy | 2044.47123106 | Eh |
| Virial Ratio | 2.00303797 | |
| Dispersion correction | -0.028297996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.65125 | 11.91069 | 0.25943 |
| y | -12.08936 | 11.08576 | -1.00360 |
| z | 2.00743 | -1.05717 | 0.95025 |
| μ [Debye] | 3.57436 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68227133 | Eh |
| Final Single Point Energy | -2050.71056933 | |
| CPCM Dielectric | -0.03172387 | Eh |
| Nuclear Repulsion | 2936.67518974 | Eh |
| Dispersion correction | -0.028297996 | Eh |
Report data
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