GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429048 |
| 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 | 1.660987 |
| S1 | C16 | 1.789913 |
| S1 | O7 | 1.451688 |
| S1 | O6 | 1.445811 |
| F2 | C23 | 1.336727 |
| F3 | C23 | 1.335528 |
| F4 | C23 | 1.337653 |
| O5 | C17 | 1.340450 |
| O5 | C19 | 1.411215 |
| O8 | C21 | 1.215644 |
| O9 | C28 | 1.427296 |
| O9 | C25 | 1.321623 |
| O10 | C26 | 1.322267 |
| O10 | C29 | 1.425311 |
| N11 | H30 | 1.031207 |
| N11 | C21 | 1.368987 |
| N12 | C22 | 1.322956 |
| N12 | C16 | 1.313150 |
| N13 | C24 | 1.380191 |
| N13 | C21 | 1.372137 |
| N13 | H36 | 1.011971 |
| N14 | C24 | 1.320889 |
| N14 | C25 | 1.329315 |
| N15 | C24 | 1.320461 |
| N15 | C26 | 1.326412 |
| C16 | C17 | 1.395486 |
| C17 | C18 | 1.391332 |
| C18 | H31 | 1.080971 |
| C18 | C20 | 1.382440 |
| C19 | H33 | 1.091299 |
| C19 | C23 | 1.514419 |
| C19 | H32 | 1.091980 |
| C20 | H34 | 1.080780 |
| C20 | C22 | 1.386777 |
| C22 | H35 | 1.081599 |
| C25 | C27 | 1.383688 |
| C26 | C27 | 1.389742 |
| C27 | H37 | 1.080132 |
| C28 | H39 | 1.089768 |
| C28 | H40 | 1.086473 |
| C28 | H38 | 1.089677 |
| C29 | H43 | 1.086391 |
| C29 | H41 | 1.089630 |
| C29 | H42 | 1.089547 |
Solvation input
| CPCM Dielectric | -0.06986362Eh |
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 | -1964.99317405 | Eh |
| Nuclear Repulsion | 3314.88318691 | Eh |
| Electronic Energy | -5279.87636095 | Eh |
| One Electron Energy | -9294.31573525 | Eh |
| Two Electron Energy | 4014.43937430 | Eh |
| Potential Energy | -3923.17857972 | Eh |
| Kinetic Energy | 1958.18540567 | Eh |
| Virial Ratio | 2.00347657 | |
| Dispersion correction | -0.025569735 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.55790 | -13.87387 | 0.68404 |
| y | -9.28277 | 4.51219 | -4.77058 |
| z | -9.67870 | 11.49326 | 1.81456 |
| μ [Debye] | 13.08938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99317405 | Eh |
| Final Single Point Energy | -1965.01874378 | |
| CPCM Dielectric | -0.06986362 | Eh |
| Nuclear Repulsion | 3314.88318691 | Eh |
| Dispersion correction | -0.025569735 | Eh |
Report data
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