GENERAL INFO
| Title: | triflusulfuron_CONF664_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428581 |
| 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 | 1.781378 |
| S1 | N11 | 1.667158 |
| S1 | O6 | 1.453839 |
| S1 | O5 | 1.444311 |
| F2 | C33 | 1.336596 |
| F3 | C33 | 1.336877 |
| F4 | C33 | 1.337708 |
| O7 | C31 | 1.430891 |
| O7 | C24 | 1.315388 |
| O8 | C24 | 1.204038 |
| O9 | C25 | 1.211655 |
| O10 | C32 | 1.413055 |
| O10 | C28 | 1.331504 |
| N11 | C25 | 1.363857 |
| N11 | H52 | 1.031288 |
| N12 | C25 | 1.377769 |
| N12 | C26 | 1.369809 |
| N12 | H40 | 1.012669 |
| N13 | C29 | 1.451289 |
| N13 | C30 | 1.447694 |
| N13 | C27 | 1.329548 |
| N14 | C27 | 1.346811 |
| N14 | C26 | 1.314912 |
| N15 | C26 | 1.326320 |
| N15 | C28 | 1.319657 |
| N16 | C27 | 1.339344 |
| N16 | C28 | 1.310434 |
| C17 | C18 | 1.402174 |
| C17 | C19 | 1.401493 |
| C18 | C22 | 1.501606 |
| C18 | C20 | 1.396803 |
| C19 | C24 | 1.499516 |
| C19 | C21 | 1.384265 |
| C20 | C23 | 1.380022 |
| C20 | H34 | 1.082258 |
| C21 | C23 | 1.384560 |
| C21 | H35 | 1.082234 |
| C22 | H37 | 1.089190 |
| C22 | H38 | 1.088394 |
| C22 | H36 | 1.086212 |
| C23 | H39 | 1.081802 |
| C29 | H42 | 1.091060 |
| C29 | H41 | 1.088562 |
| C29 | H43 | 1.086880 |
| C30 | H46 | 1.091398 |
| C30 | H45 | 1.090402 |
| C30 | H44 | 1.084068 |
| C31 | H48 | 1.090431 |
| C31 | H47 | 1.089954 |
| C31 | H49 | 1.086286 |
| C32 | C33 | 1.515730 |
| C32 | H50 | 1.090276 |
| C32 | H51 | 1.089772 |
Solvation input
| CPCM Dielectric | -0.04601077Eh |
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 | -2137.15362849 | Eh |
| Nuclear Repulsion | 3923.46155227 | Eh |
| Electronic Energy | -6060.61518076 | Eh |
| One Electron Energy | -10742.86950997 | Eh |
| Two Electron Energy | 4682.25432920 | Eh |
| Potential Energy | -4266.71375756 | Eh |
| Kinetic Energy | 2129.56012906 | Eh |
| Virial Ratio | 2.00356576 | |
| Dispersion correction | -0.030564317 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.61950 | -20.28761 | 0.33189 |
| y | -26.00255 | 26.64031 | 0.63775 |
| z | 26.70274 | -23.72681 | 2.97593 |
| μ [Debye] | 7.78182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15362849 | Eh |
| Final Single Point Energy | -2137.18419281 | |
| CPCM Dielectric | -0.04601077 | Eh |
| Nuclear Repulsion | 3923.46155227 | Eh |
| Dispersion correction | -0.030564317 | Eh |
Report data
This HTML file
