GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429055 |
| 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 | 1.658471 |
| S1 | O6 | 1.451562 |
| S1 | C16 | 1.788386 |
| S1 | O7 | 1.444760 |
| F2 | C23 | 1.337999 |
| F3 | C23 | 1.337605 |
| F4 | C23 | 1.335217 |
| O5 | C17 | 1.342870 |
| O5 | C19 | 1.408472 |
| O8 | C21 | 1.212609 |
| O9 | C25 | 1.319872 |
| O9 | C28 | 1.426680 |
| O10 | C26 | 1.320389 |
| O10 | C29 | 1.424727 |
| N11 | H30 | 1.030342 |
| N11 | C21 | 1.367359 |
| N12 | C22 | 1.321173 |
| N12 | C16 | 1.312307 |
| N13 | C24 | 1.378183 |
| N13 | C21 | 1.376306 |
| N13 | H36 | 1.012110 |
| N14 | C24 | 1.321289 |
| N14 | C25 | 1.327927 |
| N15 | C24 | 1.320253 |
| N15 | C26 | 1.325727 |
| C16 | C17 | 1.395437 |
| C17 | C18 | 1.391601 |
| C18 | H31 | 1.080879 |
| C18 | C20 | 1.382237 |
| C19 | C23 | 1.515979 |
| C19 | H32 | 1.091643 |
| C19 | H33 | 1.090548 |
| C20 | C22 | 1.387403 |
| C20 | H34 | 1.081277 |
| C22 | H35 | 1.082462 |
| C25 | C27 | 1.384814 |
| C26 | C27 | 1.390838 |
| C27 | H37 | 1.080396 |
| C28 | H38 | 1.087032 |
| C28 | H40 | 1.091088 |
| C28 | H39 | 1.090482 |
| C29 | H42 | 1.090215 |
| C29 | H43 | 1.090316 |
| C29 | H41 | 1.087030 |
Solvation input
| CPCM Dielectric | -0.05620523Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1964.99185566 | Eh |
| Nuclear Repulsion | 3369.17380152 | Eh |
| Electronic Energy | -5334.16565718 | Eh |
| One Electron Energy | -9404.42039260 | Eh |
| Two Electron Energy | 4070.25473543 | Eh |
| Potential Energy | -3923.19626619 | Eh |
| Kinetic Energy | 1958.20441053 | Eh |
| Virial Ratio | 2.00346616 | |
| Dispersion correction | -0.025696765 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.40230 | -10.48882 | -1.08651 |
| y | -1.09671 | -2.28885 | -3.38556 |
| z | -2.93711 | 0.34694 | -2.59017 |
| μ [Debye] | 11.18146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99185566 | Eh |
| Final Single Point Energy | -1965.01755242 | |
| CPCM Dielectric | -0.05620523 | Eh |
| Nuclear Repulsion | 3369.17380152 | Eh |
| Dispersion correction | -0.025696765 | Eh |
Report data
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