GENERAL INFO
| Title: | triflusulfuron_CONF957_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428532 |
| 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 | 1.771411 |
| S1 | N11 | 1.662028 |
| S1 | O6 | 1.450185 |
| S1 | O5 | 1.449069 |
| F2 | C33 | 1.336867 |
| F3 | C33 | 1.337567 |
| F4 | C33 | 1.336729 |
| O7 | C31 | 1.429089 |
| O7 | C24 | 1.315067 |
| O8 | C24 | 1.202870 |
| O9 | C25 | 1.209830 |
| O10 | C32 | 1.412637 |
| O10 | C28 | 1.328943 |
| N11 | C25 | 1.369007 |
| N11 | H52 | 1.033646 |
| N12 | C25 | 1.380983 |
| N12 | C26 | 1.371104 |
| N12 | H40 | 1.012831 |
| N13 | C29 | 1.451486 |
| N13 | C30 | 1.447644 |
| N13 | C27 | 1.328707 |
| N14 | C27 | 1.346021 |
| N14 | C26 | 1.315256 |
| N15 | C26 | 1.327774 |
| N15 | C28 | 1.321536 |
| N16 | C27 | 1.337784 |
| N16 | C28 | 1.310990 |
| C17 | C18 | 1.402838 |
| C17 | C19 | 1.395739 |
| C18 | C22 | 1.500242 |
| C18 | C20 | 1.391613 |
| C19 | C24 | 1.501475 |
| C19 | C21 | 1.386924 |
| C20 | C23 | 1.383074 |
| C20 | H34 | 1.082285 |
| C21 | C23 | 1.382868 |
| C21 | H35 | 1.082305 |
| C22 | H38 | 1.089692 |
| C22 | H37 | 1.089139 |
| C22 | H36 | 1.087963 |
| C23 | H39 | 1.081726 |
| C29 | H41 | 1.090723 |
| C29 | H43 | 1.090473 |
| C29 | H42 | 1.086905 |
| C30 | H44 | 1.091264 |
| C30 | H46 | 1.090407 |
| C30 | H45 | 1.084243 |
| C31 | H48 | 1.090092 |
| C31 | H47 | 1.090050 |
| C31 | H49 | 1.086231 |
| C32 | C33 | 1.512554 |
| C32 | H51 | 1.090996 |
| C32 | H50 | 1.089913 |
Solvation input
| CPCM Dielectric | -0.05490009Eh |
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 | -2137.15489826 | Eh |
| Nuclear Repulsion | 3838.39488155 | Eh |
| Electronic Energy | -5975.54977981 | Eh |
| One Electron Energy | -10571.92530728 | Eh |
| Two Electron Energy | 4596.37552747 | Eh |
| Potential Energy | -4266.72451524 | Eh |
| Kinetic Energy | 2129.56961698 | Eh |
| Virial Ratio | 2.00356188 | |
| Dispersion correction | -0.029119745 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.47832 | -23.12905 | -1.65073 |
| y | -28.70526 | 28.78468 | 0.07941 |
| z | -7.53251 | 9.10008 | 1.56757 |
| μ [Debye] | 5.78978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15489826 | Eh |
| Final Single Point Energy | -2137.18401801 | |
| CPCM Dielectric | -0.05490009 | Eh |
| Nuclear Repulsion | 3838.39488155 | Eh |
| Dispersion correction | -0.029119745 | Eh |
Report data
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