GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429036 |
| 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 | 1.659434 |
| S1 | C16 | 1.788926 |
| S1 | O6 | 1.446677 |
| S1 | O7 | 1.452067 |
| F2 | C23 | 1.337833 |
| F3 | C23 | 1.337977 |
| F4 | C23 | 1.334548 |
| O5 | C17 | 1.344866 |
| O5 | C19 | 1.411382 |
| O8 | C21 | 1.215615 |
| O9 | C25 | 1.322747 |
| O9 | C28 | 1.427960 |
| O10 | C26 | 1.322943 |
| O10 | C29 | 1.426136 |
| N11 | H30 | 1.031088 |
| N11 | C21 | 1.367352 |
| N12 | C16 | 1.314271 |
| N12 | C22 | 1.321942 |
| N13 | C24 | 1.379374 |
| N13 | H36 | 1.012211 |
| N13 | C21 | 1.372289 |
| N14 | C25 | 1.328126 |
| N14 | C24 | 1.320259 |
| N15 | C26 | 1.325902 |
| N15 | C24 | 1.320254 |
| C16 | C17 | 1.395058 |
| C17 | C18 | 1.391760 |
| C18 | C20 | 1.381097 |
| C18 | H31 | 1.080580 |
| C19 | C23 | 1.518374 |
| C19 | H33 | 1.090402 |
| C19 | H32 | 1.089611 |
| C20 | C22 | 1.386859 |
| C20 | H34 | 1.080864 |
| C22 | H35 | 1.081693 |
| C25 | C27 | 1.384444 |
| C26 | C27 | 1.390353 |
| C27 | H37 | 1.080164 |
| C28 | H39 | 1.086347 |
| C28 | H40 | 1.090745 |
| C28 | H38 | 1.089807 |
| C29 | H43 | 1.089555 |
| C29 | H41 | 1.089516 |
| C29 | H42 | 1.086466 |
Solvation input
| CPCM Dielectric | -0.06886729Eh |
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 | -1964.99221688 | Eh |
| Nuclear Repulsion | 3391.81144343 | Eh |
| Electronic Energy | -5356.80366030 | Eh |
| One Electron Energy | -9449.59814703 | Eh |
| Two Electron Energy | 4092.79448673 | Eh |
| Potential Energy | -3923.17759647 | Eh |
| Kinetic Energy | 1958.18537959 | Eh |
| Virial Ratio | 2.00347609 | |
| Dispersion correction | -0.026446755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.06665 | -9.10044 | -0.03379 |
| y | -1.25239 | -1.75714 | -3.00952 |
| z | 1.30894 | 2.54431 | 3.85324 |
| μ [Debye] | 12.42777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99221688 | Eh |
| Final Single Point Energy | -1965.01866363 | |
| CPCM Dielectric | -0.06886729 | Eh |
| Nuclear Repulsion | 3391.81144343 | Eh |
| Dispersion correction | -0.026446755 | Eh |
Report data
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