GENERAL INFO
| Title: | triflusulfuron_CONF651_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428590 |
| 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 | 1.781265 |
| S1 | N11 | 1.666183 |
| S1 | O5 | 1.453300 |
| S1 | O6 | 1.443365 |
| F2 | C33 | 1.337508 |
| F3 | C33 | 1.337421 |
| F4 | C33 | 1.335717 |
| O7 | C31 | 1.430698 |
| O7 | C24 | 1.314958 |
| O8 | C24 | 1.204118 |
| O9 | C25 | 1.211657 |
| O10 | C32 | 1.412005 |
| O10 | C28 | 1.330571 |
| N11 | C25 | 1.363436 |
| N11 | H52 | 1.031721 |
| N12 | C25 | 1.379515 |
| N12 | C26 | 1.370405 |
| N12 | H40 | 1.012713 |
| N13 | C29 | 1.451125 |
| N13 | C30 | 1.447884 |
| N13 | C27 | 1.329301 |
| N14 | C27 | 1.346979 |
| N14 | C26 | 1.315089 |
| N15 | C26 | 1.327829 |
| N15 | C28 | 1.320062 |
| N16 | C27 | 1.338301 |
| N16 | C28 | 1.310637 |
| C17 | C18 | 1.402579 |
| C17 | C19 | 1.401054 |
| C18 | C22 | 1.501413 |
| C18 | C20 | 1.396610 |
| C19 | C24 | 1.499066 |
| C19 | C21 | 1.384215 |
| C20 | C23 | 1.380386 |
| C20 | H34 | 1.082282 |
| C21 | C23 | 1.384434 |
| C21 | H35 | 1.082437 |
| C22 | H36 | 1.089306 |
| C22 | H38 | 1.088494 |
| C22 | H37 | 1.086187 |
| C23 | H39 | 1.081869 |
| C29 | H43 | 1.091135 |
| C29 | H41 | 1.087920 |
| C29 | H42 | 1.087249 |
| C30 | H46 | 1.091165 |
| C30 | H45 | 1.090668 |
| C30 | H44 | 1.084154 |
| C31 | H49 | 1.090588 |
| C31 | H47 | 1.090072 |
| C31 | H48 | 1.086327 |
| C32 | C33 | 1.513822 |
| C32 | H50 | 1.090710 |
| C32 | H51 | 1.090008 |
Solvation input
| CPCM Dielectric | -0.04623641Eh |
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 | -2137.15430979 | Eh |
| Nuclear Repulsion | 3926.74399204 | Eh |
| Electronic Energy | -6063.89830183 | Eh |
| One Electron Energy | -10749.46149806 | Eh |
| Two Electron Energy | 4685.56319623 | Eh |
| Potential Energy | -4266.71238490 | Eh |
| Kinetic Energy | 2129.55807511 | Eh |
| Virial Ratio | 2.00356705 | |
| Dispersion correction | -0.030617483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.28592 | -24.14496 | 0.14095 |
| y | -11.25465 | 12.48250 | 1.22785 |
| z | -28.67779 | 27.53275 | -1.14504 |
| μ [Debye] | 4.28246 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15430979 | Eh |
| Final Single Point Energy | -2137.18492727 | |
| CPCM Dielectric | -0.04623641 | Eh |
| Nuclear Repulsion | 3926.74399204 | Eh |
| Dispersion correction | -0.030617483 | Eh |
Report data
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