GENERAL INFO
| Title: | trifloxysulfuron-Na_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429060 |
| 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 | 1.659789 |
| S1 | C16 | 1.791389 |
| S1 | O6 | 1.444039 |
| S1 | O7 | 1.451352 |
| F2 | C23 | 1.337581 |
| F3 | C23 | 1.336199 |
| F4 | C23 | 1.336869 |
| O5 | C17 | 1.341884 |
| O5 | C19 | 1.408746 |
| O8 | C21 | 1.212333 |
| O9 | C25 | 1.320214 |
| O9 | C28 | 1.426400 |
| O10 | C26 | 1.320520 |
| O10 | C29 | 1.424833 |
| N11 | H30 | 1.030711 |
| N11 | C21 | 1.368143 |
| N12 | C16 | 1.311734 |
| N12 | C22 | 1.321809 |
| N13 | C24 | 1.377886 |
| N13 | H36 | 1.012304 |
| N13 | C21 | 1.375880 |
| N14 | C25 | 1.328168 |
| N14 | C24 | 1.321181 |
| N15 | C26 | 1.325374 |
| N15 | C24 | 1.320127 |
| C16 | C17 | 1.397265 |
| C17 | C18 | 1.391691 |
| C18 | C20 | 1.382931 |
| C18 | H31 | 1.080895 |
| C19 | C23 | 1.516338 |
| C19 | H33 | 1.091986 |
| C19 | H32 | 1.090795 |
| C20 | C22 | 1.386681 |
| C20 | H34 | 1.081270 |
| C22 | H35 | 1.082375 |
| C25 | C27 | 1.384974 |
| C26 | C27 | 1.391010 |
| C27 | H37 | 1.080404 |
| C28 | H38 | 1.087061 |
| C28 | H39 | 1.090922 |
| C28 | H40 | 1.090515 |
| C29 | H41 | 1.090187 |
| C29 | H42 | 1.090305 |
| C29 | H43 | 1.087050 |
Solvation input
| CPCM Dielectric | -0.05648210Eh |
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 | -1964.99286306 | Eh |
| Nuclear Repulsion | 3359.49735672 | Eh |
| Electronic Energy | -5324.49021978 | Eh |
| One Electron Energy | -9384.66879570 | Eh |
| Two Electron Energy | 4060.17857592 | Eh |
| Potential Energy | -3923.18301951 | Eh |
| Kinetic Energy | 1958.19015644 | Eh |
| Virial Ratio | 2.00347398 | |
| Dispersion correction | -0.025687876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.28338 | -9.15551 | 0.12787 |
| y | -1.27453 | -1.22958 | -2.50411 |
| z | -1.74472 | 5.35149 | 3.60677 |
| μ [Debye] | 11.16532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1964.99286306 | Eh |
| Final Single Point Energy | -1965.01855094 | |
| CPCM Dielectric | -0.0564821 | Eh |
| Nuclear Repulsion | 3359.49735672 | Eh |
| Dispersion correction | -0.025687876 | Eh |
Report data
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