GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429047 |
| 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 | 1.656730 |
| S1 | O6 | 1.453138 |
| S1 | O7 | 1.446600 |
| S1 | C16 | 1.787700 |
| F2 | C23 | 1.337856 |
| F3 | C23 | 1.335703 |
| F4 | C23 | 1.335024 |
| O5 | C19 | 1.411949 |
| O5 | C17 | 1.336892 |
| O8 | C21 | 1.216137 |
| O9 | C25 | 1.321946 |
| O9 | C28 | 1.427694 |
| O10 | C26 | 1.322712 |
| O10 | C29 | 1.425741 |
| N11 | H30 | 1.031753 |
| N11 | C21 | 1.365581 |
| N12 | C22 | 1.323223 |
| N12 | C16 | 1.313108 |
| N13 | C24 | 1.380667 |
| N13 | C21 | 1.372169 |
| N13 | H36 | 1.012238 |
| N14 | C24 | 1.320847 |
| N14 | C25 | 1.328446 |
| N15 | C24 | 1.319729 |
| N15 | C26 | 1.326276 |
| C16 | C17 | 1.395375 |
| C17 | C18 | 1.391208 |
| C18 | H31 | 1.081330 |
| C18 | C20 | 1.382620 |
| C19 | H33 | 1.093313 |
| C19 | C23 | 1.510712 |
| C19 | H32 | 1.093416 |
| C20 | H34 | 1.080729 |
| C20 | C22 | 1.386221 |
| C22 | H35 | 1.081699 |
| C25 | C27 | 1.384252 |
| C26 | C27 | 1.389812 |
| C27 | H37 | 1.080202 |
| C28 | H40 | 1.086488 |
| C28 | H39 | 1.089590 |
| C28 | H38 | 1.089935 |
| C29 | H42 | 1.089494 |
| C29 | H43 | 1.089552 |
| C29 | H41 | 1.086495 |
Solvation input
| CPCM Dielectric | -0.06743927Eh |
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 | -1964.99476830 | Eh |
| Nuclear Repulsion | 3373.57412613 | Eh |
| Electronic Energy | -5338.56889443 | Eh |
| One Electron Energy | -9413.29392909 | Eh |
| Two Electron Energy | 4074.72503465 | Eh |
| Potential Energy | -3923.18838276 | Eh |
| Kinetic Energy | 1958.19361446 | Eh |
| Virial Ratio | 2.00347318 | |
| Dispersion correction | -0.025740537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.16941 | -7.60847 | -1.43906 |
| y | -3.59094 | -0.85497 | -4.44591 |
| z | 3.88117 | -4.74035 | -0.85918 |
| μ [Debye] | 12.07693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.9947683 | Eh |
| Final Single Point Energy | -1965.02050884 | |
| CPCM Dielectric | -0.06743927 | Eh |
| Nuclear Repulsion | 3373.57412613 | Eh |
| Dispersion correction | -0.025740537 | Eh |
Report data
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