GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429064 |
| 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 | 1.658187 |
| S1 | C16 | 1.789597 |
| S1 | O6 | 1.443877 |
| S1 | O7 | 1.451617 |
| F2 | C23 | 1.335261 |
| F3 | C23 | 1.336790 |
| F4 | C23 | 1.335086 |
| O5 | C17 | 1.338431 |
| O5 | C19 | 1.411141 |
| O8 | C21 | 1.212842 |
| O9 | C28 | 1.426221 |
| O9 | C25 | 1.319607 |
| O10 | C26 | 1.320315 |
| O10 | C29 | 1.424590 |
| N11 | H30 | 1.030785 |
| N11 | C21 | 1.366560 |
| N12 | C16 | 1.311541 |
| N12 | C22 | 1.322321 |
| N13 | C24 | 1.378436 |
| N13 | H36 | 1.012181 |
| N13 | C21 | 1.374633 |
| N14 | C24 | 1.321375 |
| N14 | C25 | 1.328541 |
| N15 | C26 | 1.325310 |
| N15 | C24 | 1.319592 |
| C16 | C17 | 1.396934 |
| C17 | C18 | 1.392228 |
| C18 | H31 | 1.081640 |
| C18 | C20 | 1.382783 |
| C19 | H33 | 1.094350 |
| C19 | H32 | 1.094349 |
| C19 | C23 | 1.508864 |
| C20 | C22 | 1.386127 |
| C20 | H34 | 1.081290 |
| C22 | H35 | 1.082341 |
| C25 | C27 | 1.385000 |
| C26 | C27 | 1.390572 |
| C27 | H37 | 1.080374 |
| C28 | H39 | 1.090570 |
| C28 | H40 | 1.087049 |
| C28 | H38 | 1.089828 |
| C29 | H41 | 1.090255 |
| C29 | H42 | 1.087063 |
| C29 | H43 | 1.090295 |
Solvation input
| CPCM Dielectric | -0.05609164Eh |
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 | -1964.99498618 | Eh |
| Nuclear Repulsion | 3330.87338135 | Eh |
| Electronic Energy | -5295.86836754 | Eh |
| One Electron Energy | -9327.80246291 | Eh |
| Two Electron Energy | 4031.93409537 | Eh |
| Potential Energy | -3923.20404582 | Eh |
| Kinetic Energy | 1958.20905964 | Eh |
| Virial Ratio | 2.00346537 | |
| Dispersion correction | -0.024566822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.57293 | -6.36202 | -0.78909 |
| y | -6.18330 | 2.53578 | -3.64752 |
| z | -7.39913 | 9.63790 | 2.23877 |
| μ [Debye] | 11.06168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99498618 | Eh |
| Final Single Point Energy | -1965.01955301 | |
| CPCM Dielectric | -0.05609164 | Eh |
| Nuclear Repulsion | 3330.87338135 | Eh |
| Dispersion correction | -0.024566822 | Eh |
Report data
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