GENERAL INFO
| Title: | triflusulfuron_CONF724_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428575 |
| 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 | 1.782036 |
| S1 | N11 | 1.664370 |
| S1 | O5 | 1.453110 |
| S1 | O6 | 1.444021 |
| F2 | C33 | 1.337785 |
| F3 | C33 | 1.337865 |
| F4 | C33 | 1.337056 |
| O7 | C31 | 1.430588 |
| O7 | C24 | 1.315443 |
| O8 | C24 | 1.204052 |
| O9 | C25 | 1.212009 |
| O10 | C32 | 1.411416 |
| O10 | C28 | 1.329341 |
| N11 | C25 | 1.363488 |
| N11 | H52 | 1.032283 |
| N12 | C25 | 1.378525 |
| N12 | C26 | 1.371110 |
| N12 | H40 | 1.012659 |
| N13 | C29 | 1.451976 |
| N13 | C30 | 1.447291 |
| N13 | C27 | 1.328669 |
| N14 | C27 | 1.343611 |
| N14 | C26 | 1.318376 |
| N15 | C26 | 1.324591 |
| N15 | C28 | 1.323513 |
| N16 | C27 | 1.341579 |
| N16 | C28 | 1.307963 |
| C17 | C18 | 1.402224 |
| C17 | C19 | 1.401366 |
| C18 | C22 | 1.501168 |
| C18 | C20 | 1.396830 |
| C19 | C24 | 1.498706 |
| C19 | C21 | 1.384667 |
| C20 | C23 | 1.379980 |
| C20 | H34 | 1.082297 |
| C21 | C23 | 1.384532 |
| C21 | H35 | 1.082353 |
| C22 | H37 | 1.088797 |
| C22 | H36 | 1.088361 |
| C22 | H38 | 1.086409 |
| C23 | H39 | 1.081916 |
| C29 | H42 | 1.090775 |
| C29 | H43 | 1.088611 |
| C29 | H41 | 1.087145 |
| C30 | H46 | 1.091063 |
| C30 | H44 | 1.090651 |
| C30 | H45 | 1.084107 |
| C31 | H49 | 1.090641 |
| C31 | H47 | 1.090188 |
| C31 | H48 | 1.086293 |
| C32 | C33 | 1.512573 |
| C32 | H51 | 1.091024 |
| C32 | H50 | 1.090192 |
Solvation input
| CPCM Dielectric | -0.04751144Eh |
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 | -2137.15499253 | Eh |
| Nuclear Repulsion | 3900.17302725 | Eh |
| Electronic Energy | -6037.32801978 | Eh |
| One Electron Energy | -10696.20588318 | Eh |
| Two Electron Energy | 4658.87786341 | Eh |
| Potential Energy | -4266.70660932 | Eh |
| Kinetic Energy | 2129.55161678 | Eh |
| Virial Ratio | 2.00357041 | |
| Dispersion correction | -0.030655712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.68586 | -35.49271 | 0.19315 |
| y | 3.89105 | -1.21485 | 2.67620 |
| z | -15.57368 | 15.30461 | -0.26907 |
| μ [Debye] | 6.85427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15499253 | Eh |
| Final Single Point Energy | -2137.18564824 | |
| CPCM Dielectric | -0.04751144 | Eh |
| Nuclear Repulsion | 3900.17302725 | Eh |
| Dispersion correction | -0.030655712 | Eh |
Report data
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