GENERAL INFO
| Title: | Tetramethrin_RS_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443791 |
| 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 | 1.327765 |
| O1 | C14 | 1.425319 |
| O2 | C12 | 1.211172 |
| O3 | C23 | 1.204147 |
| O4 | C24 | 1.203681 |
| N5 | C14 | 1.420418 |
| N5 | C23 | 1.391218 |
| N5 | C24 | 1.391147 |
| C6 | C8 | 1.522026 |
| C6 | C9 | 1.511003 |
| C6 | C10 | 1.509079 |
| C6 | C7 | 1.489419 |
| C7 | H25 | 1.087671 |
| C7 | C11 | 1.485892 |
| C7 | C8 | 1.527567 |
| C8 | H26 | 1.084056 |
| C8 | C12 | 1.471836 |
| C9 | H29 | 1.090817 |
| C9 | H28 | 1.091934 |
| C9 | H27 | 1.092149 |
| C10 | H30 | 1.086239 |
| C10 | H31 | 1.091688 |
| C10 | H32 | 1.092180 |
| C11 | C13 | 1.334439 |
| C11 | H33 | 1.086670 |
| C13 | C16 | 1.496992 |
| C13 | C15 | 1.498232 |
| C14 | H34 | 1.089904 |
| C14 | H35 | 1.089518 |
| C15 | H37 | 1.090451 |
| C15 | H36 | 1.092285 |
| C15 | H38 | 1.093800 |
| C16 | H41 | 1.093208 |
| C16 | H39 | 1.088716 |
| C16 | H40 | 1.094089 |
| C17 | C18 | 1.334072 |
| C17 | C23 | 1.484364 |
| C17 | C19 | 1.483324 |
| C18 | C20 | 1.482793 |
| C18 | C24 | 1.482941 |
| C19 | H42 | 1.092718 |
| C19 | H43 | 1.094793 |
| C19 | C21 | 1.530256 |
| C20 | H45 | 1.094953 |
| C20 | H44 | 1.092663 |
| C20 | C22 | 1.529710 |
| C21 | C22 | 1.528346 |
| C21 | H46 | 1.093714 |
| C21 | H47 | 1.090909 |
| C22 | H49 | 1.090920 |
| C22 | H48 | 1.093754 |
Solvation input
| CPCM Dielectric | -0.03043125Eh |
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 | -1094.87500354 | Eh |
| Nuclear Repulsion | 2208.64260239 | Eh |
| Electronic Energy | -3303.51760593 | Eh |
| One Electron Energy | -5879.18807614 | Eh |
| Two Electron Energy | 2575.67047021 | Eh |
| Potential Energy | -2184.91809955 | Eh |
| Kinetic Energy | 1090.04309601 | Eh |
| Virial Ratio | 2.00443277 | |
| Dispersion correction | -0.027664562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.75977 | -4.42977 | -1.67000 |
| y | 17.03154 | -15.40107 | 1.63047 |
| z | 9.79244 | -8.44349 | 1.34895 |
| μ [Debye] | 6.85202 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87500354 | Eh |
| Final Single Point Energy | -1094.9026681 | |
| CPCM Dielectric | -0.03043125 | Eh |
| Nuclear Repulsion | 2208.64260239 | Eh |
| Dispersion correction | -0.027664562 | Eh |
Report data
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