GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429067 |
| 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 | 1.657135 |
| S1 | O7 | 1.450599 |
| S1 | O6 | 1.445341 |
| S1 | C16 | 1.794534 |
| F2 | C23 | 1.335137 |
| F3 | C23 | 1.335973 |
| F4 | C23 | 1.334968 |
| O5 | C19 | 1.409011 |
| O5 | C17 | 1.334328 |
| O8 | C21 | 1.211679 |
| O9 | C25 | 1.320467 |
| O9 | C28 | 1.424771 |
| O10 | C26 | 1.319417 |
| O10 | C29 | 1.426509 |
| N11 | H30 | 1.029199 |
| N11 | C21 | 1.371210 |
| N12 | C16 | 1.311894 |
| N12 | C22 | 1.322537 |
| N13 | H36 | 1.012231 |
| N13 | C24 | 1.377828 |
| N13 | C21 | 1.374919 |
| N14 | C24 | 1.320215 |
| N14 | C25 | 1.325186 |
| N15 | C26 | 1.328902 |
| N15 | C24 | 1.320930 |
| C16 | C17 | 1.395529 |
| C17 | C18 | 1.392174 |
| C18 | H31 | 1.081843 |
| C18 | C20 | 1.382645 |
| C19 | H32 | 1.094467 |
| C19 | C23 | 1.510470 |
| C19 | H33 | 1.094544 |
| C20 | C22 | 1.386513 |
| C20 | H34 | 1.081159 |
| C22 | H35 | 1.082369 |
| C25 | C27 | 1.390457 |
| C26 | C27 | 1.385038 |
| C27 | H37 | 1.080367 |
| C28 | H38 | 1.087056 |
| C28 | H40 | 1.090311 |
| C28 | H39 | 1.090231 |
| C29 | H42 | 1.087072 |
| C29 | H41 | 1.090591 |
| C29 | H43 | 1.090618 |
Solvation input
| CPCM Dielectric | -0.05350331Eh |
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 | -1964.99522823 | Eh |
| Nuclear Repulsion | 3139.79235124 | Eh |
| Electronic Energy | -5104.78757947 | Eh |
| One Electron Energy | -8946.96587139 | Eh |
| Two Electron Energy | 3842.17829192 | Eh |
| Potential Energy | -3923.20091419 | Eh |
| Kinetic Energy | 1958.20568596 | Eh |
| Virial Ratio | 2.00346723 | |
| Dispersion correction | -0.021600162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.40527 | -34.81661 | 0.58866 |
| y | 15.80223 | -12.72547 | 3.07676 |
| z | 10.19336 | -7.86249 | 2.33087 |
| μ [Debye] | 9.92472 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99522823 | Eh |
| Final Single Point Energy | -1965.01682839 | |
| CPCM Dielectric | -0.05350331 | Eh |
| Nuclear Repulsion | 3139.79235124 | Eh |
| Dispersion correction | -0.021600162 | Eh |
Report data
This HTML file
