GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429059 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H14F3N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N11 | 1.660526 |
| S1 | O6 | 1.451604 |
| S1 | O7 | 1.444012 |
| S1 | C16 | 1.789553 |
| F2 | C23 | 1.335313 |
| F3 | C23 | 1.337430 |
| F4 | C23 | 1.338022 |
| O5 | C17 | 1.342034 |
| O5 | C19 | 1.408149 |
| O8 | C21 | 1.212406 |
| O9 | C25 | 1.320600 |
| O9 | C28 | 1.424784 |
| O10 | C29 | 1.426919 |
| O10 | C26 | 1.320146 |
| N11 | C21 | 1.368154 |
| N11 | H30 | 1.030345 |
| N12 | C16 | 1.312166 |
| N12 | C22 | 1.321480 |
| N13 | H36 | 1.012201 |
| N13 | C21 | 1.376119 |
| N13 | C24 | 1.378181 |
| N14 | C25 | 1.325655 |
| N14 | C24 | 1.320026 |
| N15 | C24 | 1.320707 |
| N15 | C26 | 1.327542 |
| C16 | C17 | 1.396157 |
| C17 | C18 | 1.391452 |
| C18 | H31 | 1.080905 |
| C18 | C20 | 1.382624 |
| C19 | H32 | 1.091945 |
| C19 | H33 | 1.090697 |
| C19 | C23 | 1.515547 |
| C20 | C22 | 1.386971 |
| C20 | H34 | 1.081314 |
| C22 | H35 | 1.082390 |
| C25 | C27 | 1.390818 |
| C26 | C27 | 1.384705 |
| C27 | H37 | 1.080367 |
| C28 | H38 | 1.090218 |
| C28 | H40 | 1.090265 |
| C28 | H39 | 1.087061 |
| C29 | H43 | 1.090499 |
| C29 | H41 | 1.086936 |
| C29 | H42 | 1.091167 |
Solvation input
| CPCM Dielectric | -0.05617760Eh |
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 | -1964.99172091 | Eh |
| Nuclear Repulsion | 3378.34790662 | Eh |
| Electronic Energy | -5343.33962753 | Eh |
| One Electron Energy | -9422.49910479 | Eh |
| Two Electron Energy | 4079.15947726 | Eh |
| Potential Energy | -3923.19779352 | Eh |
| Kinetic Energy | 1958.20607262 | Eh |
| Virial Ratio | 2.00346524 | |
| Dispersion correction | -0.026004510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.06161 | -9.70463 | -0.64302 |
| y | -2.05721 | -2.37791 | -4.43512 |
| z | -2.49339 | 2.41986 | -0.07353 |
| μ [Debye] | 11.39259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99172091 | Eh |
| Final Single Point Energy | -1965.01772542 | |
| CPCM Dielectric | -0.0561776 | Eh |
| Nuclear Repulsion | 3378.34790662 | Eh |
| Dispersion correction | -0.026004510 | Eh |
Report data
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