GENERAL INFO
| Title: | triflusulfuron_CONF722_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428577 |
| 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 | 1.781451 |
| S1 | N11 | 1.664063 |
| S1 | O5 | 1.453756 |
| S1 | O6 | 1.444484 |
| F2 | C33 | 1.336479 |
| F3 | C33 | 1.337267 |
| F4 | C33 | 1.337477 |
| O7 | C31 | 1.430395 |
| O7 | C24 | 1.315472 |
| O8 | C24 | 1.203957 |
| O9 | C25 | 1.211811 |
| O10 | C32 | 1.412394 |
| O10 | C28 | 1.329870 |
| N11 | C25 | 1.364110 |
| N11 | H52 | 1.033149 |
| N12 | C25 | 1.379440 |
| N12 | C26 | 1.371156 |
| N12 | H40 | 1.012726 |
| N13 | C29 | 1.451371 |
| N13 | C30 | 1.447387 |
| N13 | C27 | 1.328280 |
| N14 | C27 | 1.343183 |
| N14 | C26 | 1.318319 |
| N15 | C26 | 1.324916 |
| N15 | C28 | 1.323781 |
| N16 | C27 | 1.340356 |
| N16 | C28 | 1.307711 |
| C17 | C18 | 1.402412 |
| C17 | C19 | 1.401321 |
| C18 | C22 | 1.501611 |
| C18 | C20 | 1.396769 |
| C19 | C24 | 1.499436 |
| C19 | C21 | 1.384659 |
| C20 | C23 | 1.379994 |
| C20 | H34 | 1.082261 |
| C21 | C23 | 1.384479 |
| C21 | H35 | 1.082241 |
| C22 | H37 | 1.088876 |
| C22 | H36 | 1.088223 |
| C22 | H38 | 1.086089 |
| C23 | H39 | 1.081769 |
| C29 | H43 | 1.089518 |
| C29 | H41 | 1.088371 |
| C29 | H42 | 1.086024 |
| C30 | H46 | 1.090868 |
| C30 | H44 | 1.090619 |
| C30 | H45 | 1.084051 |
| C31 | H49 | 1.089500 |
| C31 | H47 | 1.089121 |
| C31 | H48 | 1.085953 |
| C32 | C33 | 1.513489 |
| C32 | H51 | 1.090522 |
| C32 | H50 | 1.090198 |
Solvation input
| CPCM Dielectric | -0.04738672Eh |
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 | -2137.15472655 | Eh |
| Nuclear Repulsion | 3918.97073879 | Eh |
| Electronic Energy | -6056.12546534 | Eh |
| One Electron Energy | -10733.90300395 | Eh |
| Two Electron Energy | 4677.77753861 | Eh |
| Potential Energy | -4266.71952154 | Eh |
| Kinetic Energy | 2129.56479499 | Eh |
| Virial Ratio | 2.00356408 | |
| Dispersion correction | -0.030859909 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.74393 | -32.81528 | -0.07136 |
| y | 1.96048 | 0.62818 | 2.58865 |
| z | -16.81908 | 16.51956 | -0.29952 |
| μ [Debye] | 6.62622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15472655 | Eh |
| Final Single Point Energy | -2137.18558646 | |
| CPCM Dielectric | -0.04738672 | Eh |
| Nuclear Repulsion | 3918.97073879 | Eh |
| Dispersion correction | -0.030859909 | Eh |
Report data
This HTML file
