GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF135_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429049 |
| 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 | 1.664111 |
| S1 | O7 | 1.445798 |
| S1 | O6 | 1.452751 |
| S1 | C16 | 1.791424 |
| F2 | C23 | 1.336859 |
| F3 | C23 | 1.337863 |
| F4 | C23 | 1.335269 |
| O5 | C17 | 1.340348 |
| O5 | C19 | 1.409389 |
| O8 | C21 | 1.215119 |
| O9 | C28 | 1.427621 |
| O9 | C25 | 1.321293 |
| O10 | C26 | 1.322283 |
| O10 | C29 | 1.425569 |
| N11 | H30 | 1.032208 |
| N11 | C21 | 1.370584 |
| N12 | C22 | 1.322969 |
| N12 | C16 | 1.312823 |
| N13 | C24 | 1.380515 |
| N13 | H36 | 1.012348 |
| N13 | C21 | 1.372769 |
| N14 | C24 | 1.320515 |
| N14 | C25 | 1.328984 |
| N15 | C24 | 1.320293 |
| N15 | C26 | 1.326331 |
| C16 | C17 | 1.395799 |
| C17 | C18 | 1.391369 |
| C18 | H31 | 1.080972 |
| C18 | C20 | 1.382497 |
| C19 | H33 | 1.091424 |
| C19 | H32 | 1.091065 |
| C19 | C23 | 1.513129 |
| C20 | C22 | 1.386560 |
| C20 | H34 | 1.080779 |
| C22 | H35 | 1.081629 |
| C25 | C27 | 1.383728 |
| C26 | C27 | 1.389992 |
| C27 | H37 | 1.080110 |
| C28 | H38 | 1.089590 |
| C28 | H40 | 1.086323 |
| C28 | H39 | 1.089401 |
| C29 | H43 | 1.089426 |
| C29 | H41 | 1.089542 |
| C29 | H42 | 1.086515 |
Solvation input
| CPCM Dielectric | -0.06998174Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99277292 | Eh |
| Nuclear Repulsion | 3338.74921183 | Eh |
| Electronic Energy | -5303.74198476 | Eh |
| One Electron Energy | -9342.02503303 | Eh |
| Two Electron Energy | 4038.28304828 | Eh |
| Potential Energy | -3923.17974086 | Eh |
| Kinetic Energy | 1958.18696794 | Eh |
| Virial Ratio | 2.00347556 | |
| Dispersion correction | -0.026142961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.14214 | -16.40600 | 0.73615 |
| y | -6.11866 | 0.81198 | -5.30667 |
| z | 7.25732 | -7.22129 | 0.03603 |
| μ [Debye] | 13.61796 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99277292 | Eh |
| Final Single Point Energy | -1965.01891588 | |
| CPCM Dielectric | -0.06998174 | Eh |
| Nuclear Repulsion | 3338.74921183 | Eh |
| Dispersion correction | -0.026142961 | Eh |
Report data
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