GENERAL INFO
| Title: | triflusulfuron_CONF826_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428564 |
| 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 | 1.780895 |
| S1 | N11 | 1.667198 |
| S1 | O6 | 1.453642 |
| S1 | O5 | 1.444965 |
| F2 | C33 | 1.336479 |
| F3 | C33 | 1.336213 |
| F4 | C33 | 1.338046 |
| O7 | C31 | 1.430283 |
| O7 | C24 | 1.317034 |
| O8 | C24 | 1.202824 |
| O9 | C25 | 1.211404 |
| O10 | C32 | 1.412817 |
| O10 | C28 | 1.330329 |
| N11 | C25 | 1.362542 |
| N11 | H52 | 1.031488 |
| N12 | C25 | 1.380457 |
| N12 | C26 | 1.369731 |
| N12 | H40 | 1.012663 |
| N13 | C29 | 1.450098 |
| N13 | C30 | 1.448182 |
| N13 | C27 | 1.331203 |
| N14 | C27 | 1.347295 |
| N14 | C26 | 1.315691 |
| N15 | C26 | 1.327520 |
| N15 | C28 | 1.319817 |
| N16 | C27 | 1.338388 |
| N16 | C28 | 1.311425 |
| C17 | C18 | 1.403729 |
| C17 | C19 | 1.402269 |
| C18 | C22 | 1.501760 |
| C18 | C20 | 1.396406 |
| C19 | C24 | 1.499737 |
| C19 | C21 | 1.385497 |
| C20 | C23 | 1.379355 |
| C20 | H34 | 1.082249 |
| C21 | C23 | 1.383652 |
| C21 | H35 | 1.081980 |
| C22 | H37 | 1.089598 |
| C22 | H38 | 1.088539 |
| C22 | H36 | 1.085161 |
| C23 | H39 | 1.081829 |
| C29 | H43 | 1.091993 |
| C29 | H41 | 1.087413 |
| C29 | H42 | 1.085750 |
| C30 | H44 | 1.091878 |
| C30 | H46 | 1.090327 |
| C30 | H45 | 1.083939 |
| C31 | H48 | 1.090290 |
| C31 | H47 | 1.089343 |
| C31 | H49 | 1.085491 |
| C32 | C33 | 1.512626 |
| C32 | H51 | 1.090444 |
| C32 | H50 | 1.089959 |
Solvation input
| CPCM Dielectric | -0.04966501Eh |
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 | -2137.15286822 | Eh |
| Nuclear Repulsion | 3926.29855478 | Eh |
| Electronic Energy | -6063.45142300 | Eh |
| One Electron Energy | -10746.84740313 | Eh |
| Two Electron Energy | 4683.39598013 | Eh |
| Potential Energy | -4266.70336689 | Eh |
| Kinetic Energy | 2129.55049866 | Eh |
| Virial Ratio | 2.00356994 | |
| Dispersion correction | -0.031072227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.78439 | -13.99992 | -1.21553 |
| y | -26.23337 | 27.52824 | 1.29487 |
| z | 17.03139 | -17.16278 | -0.13139 |
| μ [Debye] | 4.52658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15286822 | Eh |
| Final Single Point Energy | -2137.18394045 | |
| CPCM Dielectric | -0.04966501 | Eh |
| Nuclear Repulsion | 3926.29855478 | Eh |
| Dispersion correction | -0.031072227 | Eh |
Report data
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