GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429042 |
| 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 | 1.659392 |
| S1 | C16 | 1.789793 |
| S1 | O6 | 1.446630 |
| S1 | O7 | 1.452306 |
| F2 | C23 | 1.338343 |
| F3 | C23 | 1.336306 |
| F4 | C23 | 1.335015 |
| O5 | C17 | 1.342591 |
| O5 | C19 | 1.410821 |
| O8 | C21 | 1.215436 |
| O9 | C25 | 1.322457 |
| O9 | C28 | 1.428250 |
| O10 | C26 | 1.322722 |
| O10 | C29 | 1.426526 |
| N11 | H30 | 1.031718 |
| N11 | C21 | 1.368755 |
| N12 | C16 | 1.313757 |
| N12 | C22 | 1.322221 |
| N13 | C24 | 1.379744 |
| N13 | H36 | 1.012196 |
| N13 | C21 | 1.371939 |
| N14 | C25 | 1.328473 |
| N14 | C24 | 1.320144 |
| N15 | C26 | 1.325982 |
| N15 | C24 | 1.320082 |
| C16 | C17 | 1.396413 |
| C17 | C18 | 1.392407 |
| C18 | C20 | 1.381917 |
| C18 | H31 | 1.080720 |
| C19 | H33 | 1.091280 |
| C19 | C23 | 1.517564 |
| C19 | H32 | 1.090166 |
| C20 | C22 | 1.386391 |
| C20 | H34 | 1.080816 |
| C22 | H35 | 1.081681 |
| C25 | C27 | 1.384218 |
| C26 | C27 | 1.390366 |
| C27 | H37 | 1.080160 |
| C28 | H40 | 1.086494 |
| C28 | H38 | 1.090710 |
| C28 | H39 | 1.089769 |
| C29 | H42 | 1.086380 |
| C29 | H43 | 1.089435 |
| C29 | H41 | 1.089466 |
Solvation input
| CPCM Dielectric | -0.06898720Eh |
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 | -1964.99294931 | Eh |
| Nuclear Repulsion | 3394.80967623 | Eh |
| Electronic Energy | -5359.80262554 | Eh |
| One Electron Energy | -9455.14773083 | Eh |
| Two Electron Energy | 4095.34510529 | Eh |
| Potential Energy | -3923.17511783 | Eh |
| Kinetic Energy | 1958.18216852 | Eh |
| Virial Ratio | 2.00347811 | |
| Dispersion correction | -0.026683013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.44621 | -8.19440 | 0.25181 |
| y | -1.00612 | -1.96557 | -2.97169 |
| z | 0.37413 | 3.56970 | 3.94383 |
| μ [Debye] | 12.56794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99294931 | Eh |
| Final Single Point Energy | -1965.01963232 | |
| CPCM Dielectric | -0.0689872 | Eh |
| Nuclear Repulsion | 3394.80967623 | Eh |
| Dispersion correction | -0.026683013 | Eh |
Report data
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