GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429065 |
| 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 | 1.659282 |
| S1 | O6 | 1.443703 |
| S1 | C16 | 1.790439 |
| S1 | O7 | 1.451390 |
| F2 | C23 | 1.333870 |
| F3 | C23 | 1.336968 |
| F4 | C23 | 1.335238 |
| O5 | C17 | 1.337797 |
| O5 | C19 | 1.411210 |
| O8 | C21 | 1.212898 |
| O9 | C28 | 1.424993 |
| O9 | C25 | 1.320486 |
| O10 | C29 | 1.426462 |
| O10 | C26 | 1.319749 |
| N11 | C21 | 1.366391 |
| N11 | H30 | 1.030767 |
| N12 | C22 | 1.322158 |
| N12 | C16 | 1.311279 |
| N13 | H36 | 1.012352 |
| N13 | C24 | 1.378627 |
| N13 | C21 | 1.374564 |
| N14 | C24 | 1.319745 |
| N14 | C25 | 1.325366 |
| N15 | C26 | 1.328831 |
| N15 | C24 | 1.321623 |
| C16 | C17 | 1.396637 |
| C17 | C18 | 1.391258 |
| C18 | C20 | 1.383143 |
| C18 | H31 | 1.081538 |
| C19 | H32 | 1.093994 |
| C19 | H33 | 1.094213 |
| C19 | C23 | 1.510555 |
| C20 | C22 | 1.386213 |
| C20 | H34 | 1.081253 |
| C22 | H35 | 1.082356 |
| C25 | C27 | 1.390501 |
| C26 | C27 | 1.385233 |
| C27 | H37 | 1.080501 |
| C28 | H38 | 1.090557 |
| C28 | H40 | 1.087089 |
| C28 | H39 | 1.090505 |
| C29 | H43 | 1.087419 |
| C29 | H42 | 1.089617 |
| C29 | H41 | 1.090897 |
Solvation input
| CPCM Dielectric | -0.05578077Eh |
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 | -1964.99413214 | Eh |
| Nuclear Repulsion | 3348.42761481 | Eh |
| Electronic Energy | -5313.42174695 | Eh |
| One Electron Energy | -9362.97104924 | Eh |
| Two Electron Energy | 4049.54930229 | Eh |
| Potential Energy | -3923.19584782 | Eh |
| Kinetic Energy | 1958.20171568 | Eh |
| Virial Ratio | 2.00346870 | |
| Dispersion correction | -0.025040835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.48071 | -7.98885 | -1.50814 |
| y | 5.49115 | -6.77930 | -1.28815 |
| z | -4.31976 | 0.48532 | -3.83443 |
| μ [Debye] | 10.97300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99413214 | Eh |
| Final Single Point Energy | -1965.01917298 | |
| CPCM Dielectric | -0.05578077 | Eh |
| Nuclear Repulsion | 3348.42761481 | Eh |
| Dispersion correction | -0.025040835 | Eh |
Report data
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