GENERAL INFO
| Title: | triflusulfuron_CONF699_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428579 |
| 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 | 1.780883 |
| S1 | N11 | 1.666212 |
| S1 | O5 | 1.454520 |
| S1 | O6 | 1.444855 |
| F2 | C33 | 1.337273 |
| F3 | C33 | 1.336670 |
| F4 | C33 | 1.337272 |
| O7 | C31 | 1.430918 |
| O7 | C24 | 1.315546 |
| O8 | C24 | 1.203900 |
| O9 | C25 | 1.211818 |
| O10 | C32 | 1.412858 |
| O10 | C28 | 1.330535 |
| N11 | C25 | 1.364086 |
| N11 | H52 | 1.031394 |
| N12 | C25 | 1.378943 |
| N12 | C26 | 1.371156 |
| N12 | H40 | 1.012736 |
| N13 | C29 | 1.451496 |
| N13 | C30 | 1.447932 |
| N13 | C27 | 1.328730 |
| N14 | C27 | 1.343589 |
| N14 | C26 | 1.318425 |
| N15 | C26 | 1.325577 |
| N15 | C28 | 1.323489 |
| N16 | C27 | 1.341125 |
| N16 | C28 | 1.307864 |
| C17 | C18 | 1.402855 |
| C17 | C19 | 1.401291 |
| C18 | C22 | 1.501990 |
| C18 | C20 | 1.396828 |
| C19 | C24 | 1.499116 |
| C19 | C21 | 1.384338 |
| C20 | C23 | 1.380014 |
| C20 | H34 | 1.082287 |
| C21 | C23 | 1.384555 |
| C21 | H35 | 1.082217 |
| C22 | H37 | 1.089316 |
| C22 | H36 | 1.088504 |
| C22 | H38 | 1.086160 |
| C23 | H39 | 1.081780 |
| C29 | H42 | 1.091119 |
| C29 | H43 | 1.088341 |
| C29 | H41 | 1.087150 |
| C30 | H46 | 1.091421 |
| C30 | H45 | 1.090060 |
| C30 | H44 | 1.084227 |
| C31 | H49 | 1.090214 |
| C31 | H47 | 1.089756 |
| C31 | H48 | 1.086307 |
| C32 | C33 | 1.513399 |
| C32 | H50 | 1.090868 |
| C32 | H51 | 1.089979 |
Solvation input
| CPCM Dielectric | -0.04711359Eh |
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 | -2137.15495592 | Eh |
| Nuclear Repulsion | 3898.64082701 | Eh |
| Electronic Energy | -6035.79578294 | Eh |
| One Electron Energy | -10693.11551833 | Eh |
| Two Electron Energy | 4657.31973540 | Eh |
| Potential Energy | -4266.69110484 | Eh |
| Kinetic Energy | 2129.53614892 | Eh |
| Virial Ratio | 2.00357768 | |
| Dispersion correction | -0.030627147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.30906 | -38.30839 | 0.00067 |
| y | 8.47608 | -6.75177 | 1.72431 |
| z | 15.79691 | -12.46895 | 3.32796 |
| μ [Debye] | 9.52701 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15495592 | Eh |
| Final Single Point Energy | -2137.18558307 | |
| CPCM Dielectric | -0.04711359 | Eh |
| Nuclear Repulsion | 3898.64082701 | Eh |
| Dispersion correction | -0.030627147 | Eh |
Report data
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