GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429040 |
| 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 | 1.657298 |
| S1 | O7 | 1.446622 |
| S1 | C16 | 1.786047 |
| S1 | O6 | 1.452603 |
| F2 | C23 | 1.338280 |
| F3 | C23 | 1.334834 |
| F4 | C23 | 1.337703 |
| O5 | C17 | 1.343997 |
| O5 | C19 | 1.410771 |
| O8 | C21 | 1.215764 |
| O9 | C25 | 1.322099 |
| O9 | C28 | 1.427697 |
| O10 | C29 | 1.425530 |
| O10 | C26 | 1.322491 |
| N11 | H30 | 1.031486 |
| N11 | C21 | 1.367225 |
| N12 | C22 | 1.321972 |
| N12 | C16 | 1.314135 |
| N13 | C24 | 1.380153 |
| N13 | C21 | 1.372552 |
| N13 | H36 | 1.012106 |
| N14 | C24 | 1.320668 |
| N14 | C25 | 1.328334 |
| N15 | C24 | 1.319855 |
| N15 | C26 | 1.326117 |
| C16 | C17 | 1.394706 |
| C17 | C18 | 1.391761 |
| C18 | H31 | 1.080546 |
| C18 | C20 | 1.381460 |
| C19 | C23 | 1.518060 |
| C19 | H32 | 1.090930 |
| C19 | H33 | 1.090120 |
| C20 | C22 | 1.386851 |
| C20 | H34 | 1.080779 |
| C22 | H35 | 1.081732 |
| C25 | C27 | 1.384012 |
| C26 | C27 | 1.390202 |
| C27 | H37 | 1.080167 |
| C28 | H39 | 1.086496 |
| C28 | H38 | 1.090812 |
| C28 | H40 | 1.090018 |
| C29 | H42 | 1.089625 |
| C29 | H41 | 1.089488 |
| C29 | H43 | 1.086475 |
Solvation input
| CPCM Dielectric | -0.06887146Eh |
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 | -1964.99314854 | Eh |
| Nuclear Repulsion | 3389.36736016 | Eh |
| Electronic Energy | -5354.36050870 | Eh |
| One Electron Energy | -9444.58611581 | Eh |
| Two Electron Energy | 4090.22560712 | Eh |
| Potential Energy | -3923.18708126 | Eh |
| Kinetic Energy | 1958.19393272 | Eh |
| Virial Ratio | 2.00347219 | |
| Dispersion correction | -0.026295873 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.33969 | -9.43266 | -1.09297 |
| y | -1.25129 | -2.57276 | -3.82405 |
| z | -4.21215 | 1.35911 | -2.85304 |
| μ [Debye] | 12.44126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99314854 | Eh |
| Final Single Point Energy | -1965.01944441 | |
| CPCM Dielectric | -0.06887146 | Eh |
| Nuclear Repulsion | 3389.36736016 | Eh |
| Dispersion correction | -0.026295873 | Eh |
Report data
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