GENERAL INFO
| Title: | Tetramethrin_RS_CONF250_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407858 |
| 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 | 1.336741 |
| O1 | C14 | 1.427181 |
| O2 | C12 | 1.208756 |
| O3 | C23 | 1.203397 |
| O4 | C24 | 1.203365 |
| N5 | C23 | 1.390646 |
| N5 | C14 | 1.419190 |
| N5 | C24 | 1.390544 |
| C6 | C7 | 1.496587 |
| C6 | C8 | 1.517894 |
| C6 | C9 | 1.510475 |
| C6 | C10 | 1.508129 |
| C7 | H25 | 1.084569 |
| C7 | C8 | 1.530566 |
| C7 | C11 | 1.475968 |
| C8 | C12 | 1.472735 |
| C8 | H26 | 1.083759 |
| C9 | H27 | 1.092129 |
| C9 | H29 | 1.092070 |
| C9 | H28 | 1.090907 |
| C10 | H32 | 1.091839 |
| C10 | H30 | 1.091949 |
| C10 | H31 | 1.086065 |
| C11 | H33 | 1.082732 |
| C11 | C13 | 1.337591 |
| C13 | C15 | 1.498924 |
| C13 | C16 | 1.502998 |
| C14 | H34 | 1.089930 |
| C14 | H35 | 1.089809 |
| C15 | H36 | 1.093464 |
| C15 | H37 | 1.093935 |
| C15 | H38 | 1.090105 |
| C16 | H39 | 1.093796 |
| C16 | H41 | 1.089511 |
| C16 | H40 | 1.091378 |
| C17 | C23 | 1.483578 |
| C17 | C19 | 1.483277 |
| C17 | C18 | 1.333980 |
| C18 | C24 | 1.484016 |
| C18 | C20 | 1.483435 |
| C19 | C21 | 1.530017 |
| C19 | H42 | 1.092680 |
| C19 | H43 | 1.094893 |
| C20 | H45 | 1.094860 |
| C20 | H44 | 1.092661 |
| C20 | C22 | 1.529855 |
| C21 | H46 | 1.093812 |
| C21 | C22 | 1.528210 |
| C21 | H47 | 1.090928 |
| C22 | H49 | 1.090875 |
| C22 | H48 | 1.093867 |
Solvation input
| CPCM Dielectric | -0.02985647Eh |
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 | -1094.87793998 | Eh |
| Nuclear Repulsion | 2036.69315919 | Eh |
| Electronic Energy | -3131.57109917 | Eh |
| One Electron Energy | -5535.64904247 | Eh |
| Two Electron Energy | 2404.07794330 | Eh |
| Potential Energy | -2184.91111112 | Eh |
| Kinetic Energy | 1090.03317114 | Eh |
| Virial Ratio | 2.00444461 | |
| Dispersion correction | -0.021711403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.01859 | -19.60143 | -1.58284 |
| y | 14.25076 | -13.27099 | 0.97976 |
| z | -3.03530 | 1.92012 | -1.11518 |
| μ [Debye] | 5.51572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87793998 | Eh |
| Final Single Point Energy | -1094.89965138 | |
| CPCM Dielectric | -0.02985647 | Eh |
| Nuclear Repulsion | 2036.69315919 | Eh |
| Dispersion correction | -0.021711403 | Eh |
Report data
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