GENERAL INFO
| Title: | Tetramethrin_RS_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464556 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.343498 |
| O1 | C14 | 1.418679 |
| O2 | C12 | 1.205388 |
| O3 | C23 | 1.202751 |
| O4 | C24 | 1.204753 |
| N5 | C24 | 1.388029 |
| N5 | C14 | 1.428694 |
| N5 | C23 | 1.391775 |
| C6 | C9 | 1.509098 |
| C6 | C10 | 1.508490 |
| C6 | C7 | 1.490149 |
| C6 | C8 | 1.523808 |
| C7 | H25 | 1.087868 |
| C7 | C8 | 1.521293 |
| C7 | C11 | 1.485600 |
| C8 | C12 | 1.470672 |
| C8 | H26 | 1.084087 |
| C9 | H29 | 1.092242 |
| C9 | H28 | 1.090845 |
| C9 | H27 | 1.091823 |
| C10 | H30 | 1.091702 |
| C10 | H31 | 1.087128 |
| C10 | H32 | 1.091945 |
| C11 | H33 | 1.086816 |
| C11 | C13 | 1.334034 |
| C13 | C15 | 1.498244 |
| C13 | C16 | 1.497144 |
| C14 | H34 | 1.087514 |
| C14 | H35 | 1.090321 |
| C15 | H37 | 1.090241 |
| C15 | H36 | 1.093503 |
| C15 | H38 | 1.093244 |
| C16 | H39 | 1.093249 |
| C16 | H41 | 1.093493 |
| C16 | H40 | 1.088621 |
| C17 | C23 | 1.483642 |
| C17 | C19 | 1.482726 |
| C17 | C18 | 1.333266 |
| C18 | C20 | 1.483348 |
| C18 | C24 | 1.484431 |
| C19 | H42 | 1.092678 |
| C19 | C21 | 1.529501 |
| C19 | H43 | 1.094989 |
| C20 | C22 | 1.530368 |
| C20 | H44 | 1.092594 |
| C20 | H45 | 1.094953 |
| C21 | C22 | 1.528333 |
| C21 | H47 | 1.090927 |
| C21 | H46 | 1.093817 |
| C22 | H49 | 1.090858 |
| C22 | H48 | 1.093856 |
Solvation input
| CPCM Dielectric | -0.03284211Eh |
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 | -1094.87460817 | Eh |
| Nuclear Repulsion | 2173.88989166 | Eh |
| Electronic Energy | -3268.76449983 | Eh |
| One Electron Energy | -5810.89975297 | Eh |
| Two Electron Energy | 2542.13525314 | Eh |
| Potential Energy | -2184.92881183 | Eh |
| Kinetic Energy | 1090.05420366 | Eh |
| Virial Ratio | 2.00442217 | |
| Dispersion correction | -0.025085293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.26455 | -10.69238 | -0.42783 |
| y | 14.25345 | -14.42482 | -0.17137 |
| z | 10.59577 | -9.57215 | 1.02363 |
| μ [Debye] | 2.85341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87460817 | Eh |
| Final Single Point Energy | -1094.89969346 | |
| CPCM Dielectric | -0.03284211 | Eh |
| Nuclear Repulsion | 2173.88989166 | Eh |
| Dispersion correction | -0.025085293 | Eh |
Report data
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