GENERAL INFO
| Title: | triflusulfuron_CONF863_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428559 |
| 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 | 1.782345 |
| S1 | N11 | 1.665872 |
| S1 | O6 | 1.454045 |
| S1 | O5 | 1.445248 |
| F2 | C33 | 1.337182 |
| F3 | C33 | 1.336935 |
| F4 | C33 | 1.336669 |
| O7 | C31 | 1.428900 |
| O7 | C24 | 1.317278 |
| O8 | C24 | 1.202682 |
| O9 | C25 | 1.211750 |
| O10 | C32 | 1.412040 |
| O10 | C28 | 1.329243 |
| N11 | C25 | 1.361915 |
| N11 | H52 | 1.032666 |
| N12 | C25 | 1.380059 |
| N12 | C26 | 1.370186 |
| N12 | H40 | 1.012752 |
| N13 | C29 | 1.451234 |
| N13 | C30 | 1.448331 |
| N13 | C27 | 1.329729 |
| N14 | C27 | 1.343190 |
| N14 | C26 | 1.319239 |
| N15 | C26 | 1.324969 |
| N15 | C28 | 1.323107 |
| N16 | C27 | 1.339342 |
| N16 | C28 | 1.308199 |
| C17 | C18 | 1.403081 |
| C17 | C19 | 1.401883 |
| C18 | C22 | 1.501372 |
| C18 | C20 | 1.396444 |
| C19 | C24 | 1.498621 |
| C19 | C21 | 1.385541 |
| C20 | C23 | 1.379848 |
| C20 | H34 | 1.082372 |
| C21 | C23 | 1.383749 |
| C21 | H35 | 1.082002 |
| C22 | H36 | 1.089356 |
| C22 | H37 | 1.088603 |
| C22 | H38 | 1.085572 |
| C23 | H39 | 1.081845 |
| C29 | H42 | 1.090746 |
| C29 | H41 | 1.088599 |
| C29 | H43 | 1.086370 |
| C30 | H46 | 1.092019 |
| C30 | H45 | 1.089000 |
| C30 | H44 | 1.084526 |
| C31 | H49 | 1.090182 |
| C31 | H48 | 1.089576 |
| C31 | H47 | 1.085739 |
| C32 | C33 | 1.513627 |
| C32 | H50 | 1.090364 |
| C32 | H51 | 1.090172 |
Solvation input
| CPCM Dielectric | -0.05041652Eh |
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 | -2137.15240286 | Eh |
| Nuclear Repulsion | 3942.79412202 | Eh |
| Electronic Energy | -6079.94652489 | Eh |
| One Electron Energy | -10779.87114336 | Eh |
| Two Electron Energy | 4699.92461847 | Eh |
| Potential Energy | -4266.72727736 | Eh |
| Kinetic Energy | 2129.57487449 | Eh |
| Virial Ratio | 2.00355824 | |
| Dispersion correction | -0.031800332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.41926 | -17.49104 | -2.07177 |
| y | -22.55847 | 23.84996 | 1.29150 |
| z | 13.05312 | -12.98720 | 0.06593 |
| μ [Debye] | 6.20769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15240286 | Eh |
| Final Single Point Energy | -2137.1842032 | |
| CPCM Dielectric | -0.05041652 | Eh |
| Nuclear Repulsion | 3942.79412202 | Eh |
| Dispersion correction | -0.031800332 | Eh |
Report data
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