GENERAL INFO
| Title: | triflusulfuron_CONF898_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428551 |
| 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 | 1.786026 |
| S1 | N11 | 1.666560 |
| S1 | O5 | 1.449270 |
| S1 | O6 | 1.447267 |
| F2 | C33 | 1.337126 |
| F3 | C33 | 1.336320 |
| F4 | C33 | 1.337095 |
| O7 | C31 | 1.430316 |
| O7 | C24 | 1.317076 |
| O8 | C24 | 1.204395 |
| O9 | C25 | 1.209226 |
| O10 | C32 | 1.412764 |
| O10 | C28 | 1.328712 |
| N11 | C25 | 1.372231 |
| N11 | H52 | 1.032224 |
| N12 | C25 | 1.377392 |
| N12 | C26 | 1.371479 |
| N12 | H40 | 1.012876 |
| N13 | C30 | 1.448854 |
| N13 | C29 | 1.448367 |
| N13 | C27 | 1.332479 |
| N14 | C27 | 1.347918 |
| N14 | C26 | 1.315914 |
| N15 | C26 | 1.327488 |
| N15 | C28 | 1.319825 |
| N16 | C27 | 1.337428 |
| N16 | C28 | 1.310893 |
| C17 | C19 | 1.400289 |
| C17 | C18 | 1.399915 |
| C18 | C22 | 1.502415 |
| C18 | C20 | 1.396099 |
| C19 | C24 | 1.495893 |
| C19 | C21 | 1.385901 |
| C20 | C23 | 1.380087 |
| C20 | H34 | 1.082569 |
| C21 | C23 | 1.384688 |
| C21 | H35 | 1.081950 |
| C22 | H38 | 1.089317 |
| C22 | H37 | 1.088691 |
| C22 | H36 | 1.088664 |
| C23 | H39 | 1.081834 |
| C29 | H42 | 1.092790 |
| C29 | H41 | 1.088857 |
| C29 | H43 | 1.084137 |
| C30 | H46 | 1.092526 |
| C30 | H44 | 1.089914 |
| C30 | H45 | 1.083868 |
| C31 | H49 | 1.090148 |
| C31 | H48 | 1.089141 |
| C31 | H47 | 1.086158 |
| C32 | C33 | 1.511818 |
| C32 | H51 | 1.090958 |
| C32 | H50 | 1.089830 |
Solvation input
| CPCM Dielectric | -0.05226137Eh |
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 | -2137.15114542 | Eh |
| Nuclear Repulsion | 3949.52797146 | Eh |
| Electronic Energy | -6086.67911688 | Eh |
| One Electron Energy | -10793.81303391 | Eh |
| Two Electron Energy | 4707.13391703 | Eh |
| Potential Energy | -4266.70287297 | Eh |
| Kinetic Energy | 2129.55172755 | Eh |
| Virial Ratio | 2.00356855 | |
| Dispersion correction | -0.032011230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.15775 | -18.42308 | -0.26532 |
| y | -36.82280 | 35.87471 | -0.94809 |
| z | -14.83391 | 12.17886 | -2.65506 |
| μ [Debye] | 7.19764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15114542 | Eh |
| Final Single Point Energy | -2137.18315665 | |
| CPCM Dielectric | -0.05226137 | Eh |
| Nuclear Repulsion | 3949.52797146 | Eh |
| Dispersion correction | -0.032011230 | Eh |
Report data
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