GENERAL INFO
| Title: | triflusulfuron_CONF932_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428538 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.776425 |
| S1 | N11 | 1.662336 |
| S1 | O6 | 1.451422 |
| S1 | O5 | 1.450337 |
| F2 | C33 | 1.336712 |
| F3 | C33 | 1.337417 |
| F4 | C33 | 1.337245 |
| O7 | C31 | 1.429055 |
| O7 | C24 | 1.318984 |
| O8 | C24 | 1.202252 |
| O9 | C25 | 1.209585 |
| O10 | C32 | 1.412820 |
| O10 | C28 | 1.329050 |
| N11 | C25 | 1.370507 |
| N11 | H52 | 1.035031 |
| N12 | C25 | 1.381723 |
| N12 | C26 | 1.371161 |
| N12 | H40 | 1.012974 |
| N13 | C29 | 1.451624 |
| N13 | C30 | 1.447294 |
| N13 | C27 | 1.328920 |
| N14 | C27 | 1.345324 |
| N14 | C26 | 1.314790 |
| N15 | C26 | 1.327099 |
| N15 | C28 | 1.321603 |
| N16 | C27 | 1.337813 |
| N16 | C28 | 1.311512 |
| C17 | C18 | 1.399921 |
| C17 | C19 | 1.396826 |
| C18 | C22 | 1.500683 |
| C18 | C20 | 1.393735 |
| C19 | C24 | 1.498037 |
| C19 | C21 | 1.386110 |
| C20 | C23 | 1.381953 |
| C20 | H34 | 1.082566 |
| C21 | C23 | 1.384161 |
| C21 | H35 | 1.082156 |
| C22 | H38 | 1.090638 |
| C22 | H36 | 1.088693 |
| C22 | H37 | 1.087531 |
| C23 | H39 | 1.081837 |
| C29 | H43 | 1.090669 |
| C29 | H42 | 1.090161 |
| C29 | H41 | 1.086844 |
| C30 | H45 | 1.090850 |
| C30 | H44 | 1.090832 |
| C30 | H46 | 1.084315 |
| C31 | H48 | 1.090099 |
| C31 | H47 | 1.090096 |
| C31 | H49 | 1.086318 |
| C32 | C33 | 1.512572 |
| C32 | H51 | 1.090939 |
| C32 | H50 | 1.089802 |
Solvation input
| CPCM Dielectric | -0.05462725Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2137.15372963 | Eh |
| Nuclear Repulsion | 3834.70975655 | Eh |
| Electronic Energy | -5971.86348618 | Eh |
| One Electron Energy | -10564.59816858 | Eh |
| Two Electron Energy | 4592.73468240 | Eh |
| Potential Energy | -4266.71875150 | Eh |
| Kinetic Energy | 2129.56502187 | Eh |
| Virial Ratio | 2.00356350 | |
| Dispersion correction | -0.029061247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.63419 | -24.96713 | -1.33294 |
| y | -32.91643 | 31.17790 | -1.73853 |
| z | -11.08945 | 12.06640 | 0.97695 |
| μ [Debye] | 6.09694 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15372963 | Eh |
| Final Single Point Energy | -2137.18279087 | |
| CPCM Dielectric | -0.05462725 | Eh |
| Nuclear Repulsion | 3834.70975655 | Eh |
| Dispersion correction | -0.029061247 | Eh |
Report data
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