GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF190_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429075 |
| 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 | 1.664041 |
| S1 | O7 | 1.450067 |
| S1 | C16 | 1.791465 |
| S1 | O6 | 1.444296 |
| F2 | C23 | 1.335520 |
| F3 | C23 | 1.335775 |
| F4 | C23 | 1.336323 |
| O5 | C17 | 1.332693 |
| O5 | C19 | 1.408883 |
| O8 | C21 | 1.213757 |
| O9 | C25 | 1.319665 |
| O9 | C28 | 1.426794 |
| O10 | C29 | 1.424701 |
| O10 | C26 | 1.320397 |
| N11 | H30 | 1.029678 |
| N11 | C21 | 1.365785 |
| N12 | C16 | 1.316012 |
| N12 | C22 | 1.318820 |
| N13 | C24 | 1.377990 |
| N13 | H36 | 1.012342 |
| N13 | C21 | 1.375428 |
| N14 | C24 | 1.321052 |
| N14 | C25 | 1.328511 |
| N15 | C24 | 1.320308 |
| N15 | C26 | 1.325639 |
| C16 | C17 | 1.395793 |
| C17 | C18 | 1.395677 |
| C18 | C20 | 1.379769 |
| C18 | H31 | 1.081665 |
| C19 | H32 | 1.094396 |
| C19 | H33 | 1.094647 |
| C19 | C23 | 1.510286 |
| C20 | C22 | 1.388482 |
| C20 | H34 | 1.081132 |
| C22 | H35 | 1.082412 |
| C25 | C27 | 1.384710 |
| C26 | C27 | 1.390742 |
| C27 | H37 | 1.080420 |
| C28 | H40 | 1.086997 |
| C28 | H39 | 1.090612 |
| C28 | H38 | 1.090649 |
| C29 | H41 | 1.090357 |
| C29 | H43 | 1.087113 |
| C29 | H42 | 1.090213 |
Solvation input
| CPCM Dielectric | -0.05398030Eh |
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 | -1964.99420218 | Eh |
| Nuclear Repulsion | 3156.63066906 | Eh |
| Electronic Energy | -5121.62487124 | Eh |
| One Electron Energy | -8980.83683258 | Eh |
| Two Electron Energy | 3859.21196134 | Eh |
| Potential Energy | -3923.19452048 | Eh |
| Kinetic Energy | 1958.20031831 | Eh |
| Virial Ratio | 2.00346945 | |
| Dispersion correction | -0.021707933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.86484 | -33.03573 | 0.82911 |
| y | 4.23577 | -4.98650 | -0.75074 |
| z | 14.94724 | -11.27548 | 3.67175 |
| μ [Debye] | 9.75626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99420218 | Eh |
| Final Single Point Energy | -1965.01591011 | |
| CPCM Dielectric | -0.0539803 | Eh |
| Nuclear Repulsion | 3156.63066906 | Eh |
| Dispersion correction | -0.021707933 | Eh |
Report data
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