GENERAL INFO
| Title: | Tetramethrin_RS_CONF211_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414686 |
| 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 | C14 | 1.426685 |
| O1 | C12 | 1.336299 |
| O2 | C12 | 1.208369 |
| O3 | C23 | 1.203542 |
| O4 | C24 | 1.203531 |
| N5 | C14 | 1.419825 |
| N5 | C23 | 1.390472 |
| N5 | C24 | 1.391132 |
| C6 | C7 | 1.498405 |
| C6 | C9 | 1.510398 |
| C6 | C8 | 1.514057 |
| C6 | C10 | 1.508542 |
| C7 | H25 | 1.084716 |
| C7 | C11 | 1.477839 |
| C7 | C8 | 1.529791 |
| C8 | H26 | 1.083851 |
| C8 | C12 | 1.473697 |
| C9 | H29 | 1.092044 |
| C9 | H27 | 1.092158 |
| C9 | H28 | 1.090960 |
| C10 | H31 | 1.091649 |
| C10 | H30 | 1.086020 |
| C10 | H32 | 1.092050 |
| C11 | C13 | 1.337584 |
| C11 | H33 | 1.084121 |
| C13 | C15 | 1.499244 |
| C13 | C16 | 1.498645 |
| C14 | H34 | 1.089235 |
| C14 | H35 | 1.090063 |
| C15 | H36 | 1.093485 |
| C15 | H37 | 1.093629 |
| C15 | H38 | 1.090072 |
| C16 | H41 | 1.093128 |
| C16 | H40 | 1.093605 |
| C16 | H39 | 1.088407 |
| C17 | C23 | 1.483842 |
| C17 | C19 | 1.482963 |
| C17 | C18 | 1.333766 |
| C18 | C24 | 1.483087 |
| C18 | C20 | 1.482861 |
| C19 | C21 | 1.530072 |
| C19 | H42 | 1.094957 |
| C19 | H43 | 1.092696 |
| C20 | H45 | 1.092720 |
| C20 | H44 | 1.094927 |
| C20 | C22 | 1.529965 |
| C21 | C22 | 1.528253 |
| C21 | H46 | 1.090899 |
| C21 | H47 | 1.093852 |
| C22 | H49 | 1.093812 |
| C22 | H48 | 1.090844 |
Solvation input
| CPCM Dielectric | -0.03020026Eh |
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 | -1094.87746721 | Eh |
| Nuclear Repulsion | 2046.30070085 | Eh |
| Electronic Energy | -3141.17816806 | Eh |
| One Electron Energy | -5554.87881439 | Eh |
| Two Electron Energy | 2413.70064633 | Eh |
| Potential Energy | -2184.91176269 | Eh |
| Kinetic Energy | 1090.03429548 | Eh |
| Virial Ratio | 2.00444314 | |
| Dispersion correction | -0.021905603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.99077 | -18.47346 | -1.48269 |
| y | 17.61211 | -16.47208 | 1.14003 |
| z | -0.76850 | -0.34993 | -1.11843 |
| μ [Debye] | 5.53910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87746721 | Eh |
| Final Single Point Energy | -1094.89937282 | |
| CPCM Dielectric | -0.03020026 | Eh |
| Nuclear Repulsion | 2046.30070085 | Eh |
| Dispersion correction | -0.021905603 | Eh |
Report data
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