GENERAL INFO
| Title: | Temephos_CONF233_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/392514 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20O6P2S3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | |
| Charge |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C13 | 1.769674 |
| S1 | C12 | 1.769703 |
| S2 | P4 | 1.915466 |
| S3 | P5 | 1.916560 |
| P4 | O8 | 1.591444 |
| P4 | O9 | 1.590647 |
| P4 | O6 | 1.614796 |
| P5 | O10 | 1.591112 |
| P5 | O11 | 1.590698 |
| P5 | O7 | 1.617888 |
| O6 | C14 | 1.371216 |
| O7 | C15 | 1.378515 |
| O8 | C24 | 1.432322 |
| O9 | C25 | 1.431465 |
| O10 | C26 | 1.431212 |
| O11 | C27 | 1.431348 |
| C12 | C16 | 1.390448 |
| C12 | C18 | 1.391076 |
| C13 | C17 | 1.389776 |
| C13 | C19 | 1.392478 |
| C14 | C20 | 1.388927 |
| C14 | C22 | 1.386320 |
| C15 | C21 | 1.383458 |
| C15 | C23 | 1.387771 |
| C16 | H28 | 1.082184 |
| C16 | C20 | 1.385365 |
| C17 | C21 | 1.387313 |
| C17 | H29 | 1.082341 |
| C18 | C22 | 1.385097 |
| C18 | H30 | 1.082723 |
| C19 | C23 | 1.384038 |
| C19 | H31 | 1.082438 |
| C20 | H32 | 1.081403 |
| C21 | H33 | 1.081958 |
| C22 | H34 | 1.082522 |
| C23 | H35 | 1.082257 |
| C24 | H38 | 1.090208 |
| C24 | H36 | 1.090218 |
| C24 | H37 | 1.086947 |
| C25 | H40 | 1.087007 |
| C25 | H39 | 1.090025 |
| C25 | H41 | 1.090216 |
| C26 | H44 | 1.086963 |
| C26 | H43 | 1.090422 |
| C26 | H42 | 1.090433 |
| C27 | H47 | 1.086952 |
| C27 | H45 | 1.089999 |
| C27 | H46 | 1.089841 |
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