GENERAL INFO
| Title: | triflusulfuron_CONF641_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428592 |
| 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 | 1.780944 |
| S1 | N11 | 1.667235 |
| S1 | O5 | 1.453746 |
| S1 | O6 | 1.444373 |
| F2 | C33 | 1.336097 |
| F3 | C33 | 1.335733 |
| F4 | C33 | 1.337733 |
| O7 | C31 | 1.430544 |
| O7 | C24 | 1.314953 |
| O8 | C24 | 1.204198 |
| O9 | C25 | 1.211569 |
| O10 | C32 | 1.416166 |
| O10 | C28 | 1.323724 |
| N11 | C25 | 1.364349 |
| N11 | H52 | 1.029478 |
| N12 | C25 | 1.379956 |
| N12 | C26 | 1.371585 |
| N12 | H40 | 1.012768 |
| N13 | C30 | 1.446671 |
| N13 | C29 | 1.446428 |
| N13 | C27 | 1.332811 |
| N14 | C27 | 1.344099 |
| N14 | C26 | 1.311096 |
| N15 | C26 | 1.330303 |
| N15 | C28 | 1.324258 |
| N16 | C27 | 1.343611 |
| N16 | C28 | 1.306262 |
| C17 | C18 | 1.402398 |
| C17 | C19 | 1.401376 |
| C18 | C22 | 1.500998 |
| C18 | C20 | 1.396655 |
| C19 | C24 | 1.499572 |
| C19 | C21 | 1.384615 |
| C20 | C23 | 1.380164 |
| C20 | H34 | 1.082305 |
| C21 | C23 | 1.384418 |
| C21 | H35 | 1.082250 |
| C22 | H38 | 1.089318 |
| C22 | H37 | 1.088415 |
| C22 | H36 | 1.086014 |
| C23 | H39 | 1.081834 |
| C29 | H41 | 1.091762 |
| C29 | H42 | 1.091578 |
| C29 | H43 | 1.083769 |
| C30 | H44 | 1.091773 |
| C30 | H45 | 1.091526 |
| C30 | H46 | 1.083762 |
| C31 | H49 | 1.089745 |
| C31 | H48 | 1.089599 |
| C31 | H47 | 1.086199 |
| C32 | C33 | 1.508365 |
| C32 | H51 | 1.092794 |
| C32 | H50 | 1.091675 |
Solvation input
| CPCM Dielectric | -0.04450345Eh |
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 | -2137.15489748 | Eh |
| Nuclear Repulsion | 3978.43415780 | Eh |
| Electronic Energy | -6115.58905527 | Eh |
| One Electron Energy | -10852.39077200 | Eh |
| Two Electron Energy | 4736.80171673 | Eh |
| Potential Energy | -4266.70045786 | Eh |
| Kinetic Energy | 2129.54556038 | Eh |
| Virial Ratio | 2.00357322 | |
| Dispersion correction | -0.030391784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.27608 | -0.63191 | -0.90799 |
| y | -27.86653 | 26.39991 | -1.46662 |
| z | 11.67255 | -9.26232 | 2.41023 |
| μ [Debye] | 7.53361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15489748 | Eh |
| Final Single Point Energy | -2137.18528926 | |
| CPCM Dielectric | -0.04450345 | Eh |
| Nuclear Repulsion | 3978.4341578 | Eh |
| Dispersion correction | -0.030391784 | Eh |
Report data
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