GENERAL INFO
| Title: | triflusulfuron_CONF930_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428540 |
| 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 | 1.777057 |
| S1 | N11 | 1.664660 |
| S1 | O6 | 1.451291 |
| S1 | O5 | 1.450458 |
| F2 | C33 | 1.337141 |
| F3 | C33 | 1.336953 |
| F4 | C33 | 1.337214 |
| O7 | C31 | 1.429497 |
| O7 | C24 | 1.319296 |
| O8 | C24 | 1.202279 |
| O9 | C25 | 1.209559 |
| O10 | C32 | 1.412778 |
| O10 | C28 | 1.329499 |
| N11 | C25 | 1.371415 |
| N11 | H52 | 1.032946 |
| N12 | C25 | 1.380419 |
| N12 | C26 | 1.371794 |
| N12 | H40 | 1.013016 |
| N13 | C29 | 1.451618 |
| N13 | C30 | 1.447622 |
| N13 | C27 | 1.329105 |
| N14 | C27 | 1.345977 |
| N14 | C26 | 1.314539 |
| N15 | C26 | 1.327303 |
| N15 | C28 | 1.321267 |
| N16 | C27 | 1.338060 |
| N16 | C28 | 1.311180 |
| C17 | C18 | 1.399345 |
| C17 | C19 | 1.397100 |
| C18 | C22 | 1.500483 |
| C18 | C20 | 1.393865 |
| C19 | C24 | 1.498011 |
| C19 | C21 | 1.386218 |
| C20 | C23 | 1.381890 |
| C20 | H34 | 1.082578 |
| C21 | C23 | 1.384401 |
| C21 | H35 | 1.082204 |
| C22 | H37 | 1.090595 |
| C22 | H38 | 1.088784 |
| C22 | H36 | 1.087548 |
| C23 | H39 | 1.081893 |
| C29 | H42 | 1.090482 |
| C29 | H41 | 1.090150 |
| C29 | H43 | 1.086816 |
| C30 | H44 | 1.090921 |
| C30 | H45 | 1.090803 |
| C30 | H46 | 1.084262 |
| C31 | H49 | 1.090104 |
| C31 | H47 | 1.089983 |
| C31 | H48 | 1.086348 |
| C32 | C33 | 1.512971 |
| C32 | H51 | 1.090868 |
| C32 | H50 | 1.089823 |
Solvation input
| CPCM Dielectric | -0.05427753Eh |
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 | -2137.15349011 | Eh |
| Nuclear Repulsion | 3833.60877372 | Eh |
| Electronic Energy | -5970.76226383 | Eh |
| One Electron Energy | -10562.47143713 | Eh |
| Two Electron Energy | 4591.70917330 | Eh |
| Potential Energy | -4266.70943620 | Eh |
| Kinetic Energy | 2129.55594610 | Eh |
| Virial Ratio | 2.00356767 | |
| Dispersion correction | -0.028935392 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.38559 | -24.67523 | -1.28964 |
| y | -33.55341 | 31.76182 | -1.79159 |
| z | -10.62267 | 11.54393 | 0.92126 |
| μ [Debye] | 6.07999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15349011 | Eh |
| Final Single Point Energy | -2137.1824255 | |
| CPCM Dielectric | -0.05427753 | Eh |
| Nuclear Repulsion | 3833.60877372 | Eh |
| Dispersion correction | -0.028935392 | Eh |
Report data
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