GENERAL INFO
| Title: | Tetramethrin_RR_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406902 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.340841 |
| O1 | C14 | 1.419311 |
| O2 | C12 | 1.206614 |
| O3 | C23 | 1.202866 |
| O4 | C24 | 1.204488 |
| N5 | C24 | 1.388901 |
| N5 | C23 | 1.391842 |
| N5 | C14 | 1.428502 |
| C6 | C7 | 1.495662 |
| C6 | C10 | 1.511278 |
| C6 | C8 | 1.515386 |
| C6 | C9 | 1.509892 |
| C7 | C8 | 1.529350 |
| C7 | H25 | 1.084688 |
| C7 | C11 | 1.473368 |
| C8 | C12 | 1.470383 |
| C8 | H26 | 1.084172 |
| C9 | H27 | 1.092003 |
| C9 | H28 | 1.086966 |
| C9 | H29 | 1.091963 |
| C10 | H30 | 1.091793 |
| C10 | H32 | 1.089267 |
| C10 | H31 | 1.092004 |
| C11 | C13 | 1.337696 |
| C11 | H33 | 1.085938 |
| C13 | C15 | 1.499462 |
| C13 | C16 | 1.498576 |
| C14 | H35 | 1.089979 |
| C14 | H34 | 1.087558 |
| C15 | H37 | 1.093474 |
| C15 | H38 | 1.090179 |
| C15 | H36 | 1.093486 |
| C16 | H40 | 1.093751 |
| C16 | H41 | 1.088465 |
| C16 | H39 | 1.092960 |
| C17 | C23 | 1.484818 |
| C17 | C19 | 1.483001 |
| C17 | C18 | 1.333273 |
| C18 | C24 | 1.483761 |
| C18 | C20 | 1.483538 |
| C19 | C21 | 1.530081 |
| C19 | H43 | 1.094967 |
| C19 | H42 | 1.092687 |
| C20 | H44 | 1.092613 |
| C20 | H45 | 1.094938 |
| C20 | C22 | 1.529454 |
| C21 | C22 | 1.528544 |
| C21 | H46 | 1.093837 |
| C21 | H47 | 1.090918 |
| C22 | H48 | 1.093911 |
| C22 | H49 | 1.090989 |
Solvation input
| CPCM Dielectric | -0.03284430Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1094.87906238 | Eh |
| Nuclear Repulsion | 2127.59197478 | Eh |
| Electronic Energy | -3222.47103716 | Eh |
| One Electron Energy | -5717.81190500 | Eh |
| Two Electron Energy | 2495.34086784 | Eh |
| Potential Energy | -2184.92294899 | Eh |
| Kinetic Energy | 1090.04388661 | Eh |
| Virial Ratio | 2.00443576 | |
| Dispersion correction | -0.022944026 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.38037 | 17.62102 | 0.24065 |
| y | -18.43172 | 17.00992 | -1.42180 |
| z | -10.26615 | 10.24898 | -0.01717 |
| μ [Debye] | 3.66559 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87906238 | Eh |
| Final Single Point Energy | -1094.9020064 | |
| CPCM Dielectric | -0.0328443 | Eh |
| Nuclear Repulsion | 2127.59197478 | Eh |
| Dispersion correction | -0.022944026 | Eh |
Report data
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