GENERAL INFO
| Title: | triflusulfuron_CONF897_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428552 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19F3N6O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.786631 |
| S1 | N11 | 1.670973 |
| S1 | O5 | 1.449310 |
| S1 | O6 | 1.447012 |
| F2 | C33 | 1.337006 |
| F3 | C33 | 1.337118 |
| F4 | C33 | 1.337422 |
| O7 | C31 | 1.430167 |
| O7 | C24 | 1.316844 |
| O8 | C24 | 1.204607 |
| O9 | C25 | 1.209757 |
| O10 | C32 | 1.413152 |
| O10 | C28 | 1.329322 |
| N11 | C25 | 1.372527 |
| N11 | H52 | 1.029135 |
| N12 | C25 | 1.376088 |
| N12 | C26 | 1.371005 |
| N12 | H40 | 1.013206 |
| N13 | C30 | 1.448427 |
| N13 | C29 | 1.447206 |
| N13 | C27 | 1.332675 |
| N14 | C27 | 1.348567 |
| N14 | C26 | 1.315728 |
| N15 | C26 | 1.327866 |
| N15 | C28 | 1.319208 |
| N16 | C27 | 1.338083 |
| N16 | C28 | 1.310575 |
| C17 | C19 | 1.399828 |
| C17 | C18 | 1.398938 |
| C18 | C22 | 1.502307 |
| C18 | C20 | 1.395741 |
| C19 | C24 | 1.495810 |
| C19 | C21 | 1.385371 |
| C20 | C23 | 1.379798 |
| C20 | H34 | 1.082524 |
| C21 | C23 | 1.384624 |
| C21 | H35 | 1.081808 |
| C22 | H38 | 1.089571 |
| C22 | H36 | 1.088620 |
| C22 | H37 | 1.088092 |
| C23 | H39 | 1.081453 |
| C29 | H42 | 1.092021 |
| C29 | H41 | 1.089106 |
| C29 | H43 | 1.082670 |
| C30 | H46 | 1.092139 |
| C30 | H44 | 1.089885 |
| C30 | H45 | 1.083409 |
| C31 | H48 | 1.090267 |
| C31 | H47 | 1.088922 |
| C31 | H49 | 1.086123 |
| C32 | C33 | 1.512837 |
| C32 | H51 | 1.090806 |
| C32 | H50 | 1.089883 |
Solvation input
| CPCM Dielectric | -0.05212072Eh |
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 | -2137.15044262 | Eh |
| Nuclear Repulsion | 3956.12135842 | Eh |
| Electronic Energy | -6093.27180104 | Eh |
| One Electron Energy | -10807.06066559 | Eh |
| Two Electron Energy | 4713.78886455 | Eh |
| Potential Energy | -4266.70173650 | Eh |
| Kinetic Energy | 2129.55129388 | Eh |
| Virial Ratio | 2.00356843 | |
| Dispersion correction | -0.032082474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.01392 | -17.37279 | -0.35887 |
| y | -37.60490 | 36.46410 | -1.14081 |
| z | -11.34181 | 8.82922 | -2.51258 |
| μ [Debye] | 7.07301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15044262 | Eh |
| Final Single Point Energy | -2137.1825251 | |
| CPCM Dielectric | -0.05212072 | Eh |
| Nuclear Repulsion | 3956.12135842 | Eh |
| Dispersion correction | -0.032082474 | Eh |
Report data
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