GENERAL INFO
| Title: | triflusulfuron_CONF926_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428544 |
| 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 | 1.783185 |
| S1 | N11 | 1.666439 |
| S1 | O5 | 1.449689 |
| S1 | O6 | 1.447384 |
| F2 | C33 | 1.336396 |
| F3 | C33 | 1.337072 |
| F4 | C33 | 1.337532 |
| O7 | C31 | 1.430704 |
| O7 | C24 | 1.317211 |
| O8 | C24 | 1.204268 |
| O9 | C25 | 1.209190 |
| O10 | C32 | 1.413148 |
| O10 | C28 | 1.329879 |
| N11 | C25 | 1.373159 |
| N11 | H52 | 1.035128 |
| N12 | C25 | 1.379580 |
| N12 | C26 | 1.372128 |
| N12 | H40 | 1.012871 |
| N13 | C29 | 1.452046 |
| N13 | C30 | 1.447616 |
| N13 | C27 | 1.327809 |
| N14 | C27 | 1.343135 |
| N14 | C26 | 1.318931 |
| N15 | C28 | 1.325039 |
| N15 | C26 | 1.324676 |
| N16 | C27 | 1.340121 |
| N16 | C28 | 1.307528 |
| C17 | C18 | 1.399890 |
| C17 | C19 | 1.397871 |
| C18 | C22 | 1.502142 |
| C18 | C20 | 1.395493 |
| C19 | C24 | 1.495931 |
| C19 | C21 | 1.386106 |
| C20 | C23 | 1.380753 |
| C20 | H34 | 1.082511 |
| C21 | C23 | 1.384841 |
| C21 | H35 | 1.082138 |
| C22 | H36 | 1.089315 |
| C22 | H38 | 1.088754 |
| C22 | H37 | 1.088657 |
| C23 | H39 | 1.081779 |
| C29 | H41 | 1.090538 |
| C29 | H42 | 1.090039 |
| C29 | H43 | 1.086879 |
| C30 | H44 | 1.090845 |
| C30 | H45 | 1.090629 |
| C30 | H46 | 1.084132 |
| C31 | H48 | 1.090066 |
| C31 | H49 | 1.088667 |
| C31 | H47 | 1.086133 |
| C32 | C33 | 1.515044 |
| C32 | H51 | 1.090504 |
| C32 | H50 | 1.089796 |
Solvation input
| CPCM Dielectric | -0.05300731Eh |
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 | -2137.15225679 | Eh |
| Nuclear Repulsion | 3959.55800831 | Eh |
| Electronic Energy | -6096.71026509 | Eh |
| One Electron Energy | -10814.05164661 | Eh |
| Two Electron Energy | 4717.34138151 | Eh |
| Potential Energy | -4266.69956062 | Eh |
| Kinetic Energy | 2129.54730384 | Eh |
| Virial Ratio | 2.00357116 | |
| Dispersion correction | -0.032386881 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.88184 | -26.66231 | -0.78047 |
| y | -15.92050 | 17.59897 | 1.67847 |
| z | -16.10486 | 15.35350 | -0.75136 |
| μ [Debye] | 5.07783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15225679 | Eh |
| Final Single Point Energy | -2137.18464367 | |
| CPCM Dielectric | -0.05300731 | Eh |
| Nuclear Repulsion | 3959.55800831 | Eh |
| Dispersion correction | -0.032386881 | Eh |
Report data
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