GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF203_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429068 |
| 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 | 1.662622 |
| S1 | O6 | 1.444514 |
| S1 | C16 | 1.793673 |
| S1 | O7 | 1.450582 |
| F2 | C23 | 1.335779 |
| F3 | C23 | 1.335713 |
| F4 | C23 | 1.334164 |
| O5 | C19 | 1.407178 |
| O5 | C17 | 1.331106 |
| O8 | C21 | 1.213197 |
| O9 | C25 | 1.320298 |
| O9 | C28 | 1.424417 |
| O10 | C29 | 1.426316 |
| O10 | C26 | 1.319152 |
| N11 | H30 | 1.029011 |
| N11 | C21 | 1.367747 |
| N12 | C22 | 1.320093 |
| N12 | C16 | 1.314390 |
| N13 | H36 | 1.012379 |
| N13 | C24 | 1.377547 |
| N13 | C21 | 1.374997 |
| N14 | C25 | 1.325192 |
| N14 | C24 | 1.320206 |
| N15 | C26 | 1.328295 |
| N15 | C24 | 1.320725 |
| C16 | C17 | 1.394937 |
| C17 | C18 | 1.394352 |
| C18 | C20 | 1.380675 |
| C18 | H31 | 1.081873 |
| C19 | H33 | 1.094479 |
| C19 | H32 | 1.094354 |
| C19 | C23 | 1.509916 |
| C20 | C22 | 1.388268 |
| C20 | H34 | 1.081030 |
| C22 | H35 | 1.082263 |
| C25 | C27 | 1.390424 |
| C26 | C27 | 1.384940 |
| C27 | H37 | 1.080182 |
| C28 | H38 | 1.087130 |
| C28 | H40 | 1.089925 |
| C28 | H39 | 1.089872 |
| C29 | H42 | 1.086560 |
| C29 | H41 | 1.090376 |
| C29 | H43 | 1.090127 |
Solvation input
| CPCM Dielectric | -0.05317306Eh |
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 | -1964.99376726 | Eh |
| Nuclear Repulsion | 3153.13059473 | Eh |
| Electronic Energy | -5118.12436199 | Eh |
| One Electron Energy | -8973.78312607 | Eh |
| Two Electron Energy | 3855.65876408 | Eh |
| Potential Energy | -3923.22159104 | Eh |
| Kinetic Energy | 1958.22782378 | Eh |
| Virial Ratio | 2.00345514 | |
| Dispersion correction | -0.021775106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.77195 | -34.01233 | 0.75963 |
| y | 13.92736 | -11.97289 | 1.95447 |
| z | 11.53604 | -8.18672 | 3.34932 |
| μ [Debye] | 10.04410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99376726 | Eh |
| Final Single Point Energy | -1965.01554237 | |
| CPCM Dielectric | -0.05317306 | Eh |
| Nuclear Repulsion | 3153.13059473 | Eh |
| Dispersion correction | -0.021775106 | Eh |
Report data
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