GENERAL INFO
| Title: | triflusulfuron_CONF953_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428535 |
| 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 | 1.784278 |
| S1 | N11 | 1.667750 |
| S1 | O5 | 1.449226 |
| S1 | O6 | 1.447017 |
| F2 | C33 | 1.337154 |
| F3 | C33 | 1.337362 |
| F4 | C33 | 1.336377 |
| O7 | C31 | 1.430546 |
| O7 | C24 | 1.317473 |
| O8 | C24 | 1.203953 |
| O9 | C25 | 1.209743 |
| O10 | C32 | 1.412456 |
| O10 | C28 | 1.330078 |
| N11 | C25 | 1.372732 |
| N11 | H52 | 1.034038 |
| N12 | C25 | 1.379016 |
| N12 | C26 | 1.372094 |
| N12 | H40 | 1.012947 |
| N13 | C29 | 1.452132 |
| N13 | C30 | 1.447718 |
| N13 | C27 | 1.327837 |
| N14 | C27 | 1.343406 |
| N14 | C26 | 1.318478 |
| N15 | C26 | 1.324771 |
| N15 | C28 | 1.324604 |
| N16 | C27 | 1.340716 |
| N16 | C28 | 1.308078 |
| C17 | C18 | 1.399745 |
| C17 | C19 | 1.398851 |
| C18 | C22 | 1.502021 |
| C18 | C20 | 1.395870 |
| C19 | C24 | 1.496712 |
| C19 | C21 | 1.386075 |
| C20 | C23 | 1.380244 |
| C20 | H34 | 1.082534 |
| C21 | C23 | 1.384535 |
| C21 | H35 | 1.082011 |
| C22 | H36 | 1.089295 |
| C22 | H38 | 1.088729 |
| C22 | H37 | 1.088571 |
| C23 | H39 | 1.081742 |
| C29 | H42 | 1.090474 |
| C29 | H43 | 1.089798 |
| C29 | H41 | 1.086747 |
| C30 | H46 | 1.091222 |
| C30 | H45 | 1.090160 |
| C30 | H44 | 1.084232 |
| C31 | H48 | 1.090106 |
| C31 | H49 | 1.088322 |
| C31 | H47 | 1.086144 |
| C32 | C33 | 1.513543 |
| C32 | H50 | 1.090841 |
| C32 | H51 | 1.089869 |
Solvation input
| CPCM Dielectric | -0.05396260Eh |
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 | -2137.15228158 | Eh |
| Nuclear Repulsion | 3947.66567175 | Eh |
| Electronic Energy | -6084.81795332 | Eh |
| One Electron Energy | -10790.14937393 | Eh |
| Two Electron Energy | 4705.33142061 | Eh |
| Potential Energy | -4266.69677705 | Eh |
| Kinetic Energy | 2129.54449548 | Eh |
| Virial Ratio | 2.00357249 | |
| Dispersion correction | -0.032462008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.25424 | -38.37246 | -0.11822 |
| y | 7.66341 | -5.05636 | 2.60705 |
| z | 1.67615 | 0.55462 | 2.23077 |
| μ [Debye] | 8.72656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15228158 | Eh |
| Final Single Point Energy | -2137.18474358 | |
| CPCM Dielectric | -0.0539626 | Eh |
| Nuclear Repulsion | 3947.66567175 | Eh |
| Dispersion correction | -0.032462008 | Eh |
Report data
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