GENERAL INFO
| Title: | Tetramethrin_RR_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406821 |
| 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 | 1.340504 |
| O1 | C14 | 1.419775 |
| O2 | C12 | 1.206384 |
| O3 | C23 | 1.202885 |
| O4 | C24 | 1.204491 |
| N5 | C24 | 1.388348 |
| N5 | C14 | 1.428163 |
| N5 | C23 | 1.391724 |
| C6 | C7 | 1.496836 |
| C6 | C10 | 1.510419 |
| C6 | C8 | 1.517510 |
| C6 | C9 | 1.509145 |
| C7 | C8 | 1.523868 |
| C7 | H25 | 1.084670 |
| C7 | C11 | 1.475572 |
| C8 | C12 | 1.471373 |
| C8 | H26 | 1.084339 |
| C9 | H29 | 1.092018 |
| C9 | H27 | 1.087171 |
| C9 | H28 | 1.092080 |
| C10 | H30 | 1.091801 |
| C10 | H32 | 1.089243 |
| C10 | H31 | 1.092104 |
| C11 | H33 | 1.086287 |
| C11 | C13 | 1.336965 |
| C13 | C16 | 1.498203 |
| C13 | C15 | 1.499640 |
| C14 | H35 | 1.090046 |
| C14 | H34 | 1.087641 |
| C15 | H36 | 1.093343 |
| C15 | H38 | 1.090105 |
| C15 | H37 | 1.093459 |
| C16 | H41 | 1.088149 |
| C16 | H40 | 1.092924 |
| C16 | H39 | 1.093355 |
| C17 | C19 | 1.483022 |
| C17 | C23 | 1.484498 |
| C17 | C18 | 1.333351 |
| C18 | C20 | 1.483293 |
| C18 | C24 | 1.484119 |
| C19 | H43 | 1.092763 |
| C19 | C21 | 1.529731 |
| C19 | H42 | 1.094863 |
| C20 | H44 | 1.094820 |
| C20 | H45 | 1.092740 |
| C20 | C22 | 1.530231 |
| C21 | H47 | 1.093861 |
| C21 | H46 | 1.090955 |
| C21 | C22 | 1.528424 |
| C22 | H48 | 1.090934 |
| C22 | H49 | 1.093876 |
Solvation input
| CPCM Dielectric | -0.03278243Eh |
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 | -1094.87934689 | Eh |
| Nuclear Repulsion | 2110.07272436 | Eh |
| Electronic Energy | -3204.95207126 | Eh |
| One Electron Energy | -5682.82292015 | Eh |
| Two Electron Energy | 2477.87084889 | Eh |
| Potential Energy | -2184.92302019 | Eh |
| Kinetic Energy | 1090.04367330 | Eh |
| Virial Ratio | 2.00443622 | |
| Dispersion correction | -0.022696919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.99210 | 19.24777 | 0.25567 |
| y | -18.12323 | 16.83147 | -1.29176 |
| z | -10.08570 | 10.10179 | 0.01610 |
| μ [Debye] | 3.34734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87934689 | Eh |
| Final Single Point Energy | -1094.90204381 | |
| CPCM Dielectric | -0.03278243 | Eh |
| Nuclear Repulsion | 2110.07272436 | Eh |
| Dispersion correction | -0.022696919 | Eh |
Report data
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