GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429074 |
| 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 | 1.662649 |
| S1 | O7 | 1.450063 |
| S1 | C16 | 1.789711 |
| S1 | O6 | 1.443853 |
| F2 | C23 | 1.334919 |
| F3 | C23 | 1.336953 |
| F4 | C23 | 1.334489 |
| O5 | C17 | 1.332802 |
| O5 | C19 | 1.408368 |
| O8 | C21 | 1.213611 |
| O9 | C25 | 1.319454 |
| O9 | C28 | 1.426678 |
| O10 | C29 | 1.424707 |
| O10 | C26 | 1.320551 |
| N11 | H30 | 1.029313 |
| N11 | C21 | 1.366350 |
| N12 | C16 | 1.315925 |
| N12 | C22 | 1.318883 |
| N13 | C24 | 1.378152 |
| N13 | H36 | 1.012344 |
| N13 | C21 | 1.375335 |
| N14 | C24 | 1.320863 |
| N14 | C25 | 1.328374 |
| N15 | C24 | 1.320332 |
| N15 | C26 | 1.325617 |
| C16 | C17 | 1.395426 |
| C17 | C18 | 1.395517 |
| C18 | C20 | 1.380059 |
| C18 | H31 | 1.081699 |
| C19 | H32 | 1.094467 |
| C19 | H33 | 1.094693 |
| C19 | C23 | 1.510937 |
| C20 | C22 | 1.388532 |
| C20 | H34 | 1.081091 |
| C22 | H35 | 1.082392 |
| C25 | C27 | 1.384876 |
| C26 | C27 | 1.390662 |
| C27 | H37 | 1.080464 |
| C28 | H39 | 1.087000 |
| C28 | H38 | 1.090627 |
| C28 | H40 | 1.090650 |
| C29 | H42 | 1.090327 |
| C29 | H41 | 1.087106 |
| C29 | H43 | 1.090217 |
Solvation input
| CPCM Dielectric | -0.05384824Eh |
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 | -1964.99421148 | Eh |
| Nuclear Repulsion | 3152.68082513 | Eh |
| Electronic Energy | -5117.67503661 | Eh |
| One Electron Energy | -8972.90673523 | Eh |
| Two Electron Energy | 3855.23169862 | Eh |
| Potential Energy | -3923.20532039 | Eh |
| Kinetic Energy | 1958.21110891 | Eh |
| Virial Ratio | 2.00346393 | |
| Dispersion correction | -0.021666722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.57262 | -33.71694 | 0.85568 |
| y | 4.37377 | -4.90365 | -0.52989 |
| z | 15.14000 | -11.42001 | 3.71999 |
| μ [Debye] | 9.79542 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99421148 | Eh |
| Final Single Point Energy | -1965.0158782 | |
| CPCM Dielectric | -0.05384824 | Eh |
| Nuclear Repulsion | 3152.68082513 | Eh |
| Dispersion correction | -0.021666722 | Eh |
Report data
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