GENERAL INFO
| Title: | triflusulfuron_CONF662_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428582 |
| 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 | 1.780825 |
| S1 | N11 | 1.665938 |
| S1 | O5 | 1.454033 |
| S1 | O6 | 1.444659 |
| F2 | C33 | 1.337509 |
| F3 | C33 | 1.337678 |
| F4 | C33 | 1.335495 |
| O7 | C31 | 1.431071 |
| O7 | C24 | 1.315056 |
| O8 | C24 | 1.204061 |
| O9 | C25 | 1.211512 |
| O10 | C32 | 1.412866 |
| O10 | C28 | 1.330967 |
| N11 | C25 | 1.363776 |
| N11 | H52 | 1.031885 |
| N12 | C25 | 1.379018 |
| N12 | C26 | 1.370293 |
| N12 | H40 | 1.012677 |
| N13 | C29 | 1.451274 |
| N13 | C30 | 1.447660 |
| N13 | C27 | 1.329431 |
| N14 | C27 | 1.347104 |
| N14 | C26 | 1.315092 |
| N15 | C26 | 1.327296 |
| N15 | C28 | 1.320136 |
| N16 | C27 | 1.339138 |
| N16 | C28 | 1.311232 |
| C17 | C18 | 1.402494 |
| C17 | C19 | 1.401051 |
| C18 | C22 | 1.501847 |
| C18 | C20 | 1.396510 |
| C19 | C24 | 1.499718 |
| C19 | C21 | 1.384375 |
| C20 | C23 | 1.380283 |
| C20 | H34 | 1.082271 |
| C21 | C23 | 1.384322 |
| C21 | H35 | 1.082341 |
| C22 | H37 | 1.088764 |
| C22 | H36 | 1.088233 |
| C22 | H38 | 1.086273 |
| C23 | H39 | 1.081830 |
| C29 | H41 | 1.090765 |
| C29 | H42 | 1.088072 |
| C29 | H43 | 1.086861 |
| C30 | H45 | 1.091047 |
| C30 | H44 | 1.090847 |
| C30 | H46 | 1.084067 |
| C31 | H49 | 1.089883 |
| C31 | H47 | 1.089267 |
| C31 | H48 | 1.086121 |
| C32 | C33 | 1.514933 |
| C32 | H50 | 1.090614 |
| C32 | H51 | 1.089786 |
Solvation input
| CPCM Dielectric | -0.04623881Eh |
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 | -2137.15386452 | Eh |
| Nuclear Repulsion | 3940.03947673 | Eh |
| Electronic Energy | -6077.19334125 | Eh |
| One Electron Energy | -10776.09796454 | Eh |
| Two Electron Energy | 4698.90462329 | Eh |
| Potential Energy | -4266.70599389 | Eh |
| Kinetic Energy | 2129.55212936 | Eh |
| Virial Ratio | 2.00356964 | |
| Dispersion correction | -0.030778084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.28950 | -21.33437 | -0.04488 |
| y | -13.93730 | 15.14372 | 1.20642 |
| z | -28.37189 | 27.23346 | -1.13843 |
| μ [Debye] | 4.21776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15386452 | Eh |
| Final Single Point Energy | -2137.18464261 | |
| CPCM Dielectric | -0.04623881 | Eh |
| Nuclear Repulsion | 3940.03947673 | Eh |
| Dispersion correction | -0.030778084 | Eh |
Report data
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