GENERAL INFO
| Title: | triflusulfuron_CONF776_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428569 |
| 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 | 1.781176 |
| S1 | N11 | 1.665823 |
| S1 | O5 | 1.453491 |
| S1 | O6 | 1.444686 |
| F2 | C33 | 1.336155 |
| F3 | C33 | 1.336542 |
| F4 | C33 | 1.337241 |
| O7 | C31 | 1.430706 |
| O7 | C24 | 1.315561 |
| O8 | C24 | 1.204123 |
| O9 | C25 | 1.211769 |
| O10 | C32 | 1.415076 |
| O10 | C28 | 1.325636 |
| N11 | C25 | 1.363499 |
| N11 | H52 | 1.031652 |
| N12 | C25 | 1.379371 |
| N12 | C26 | 1.370012 |
| N12 | H40 | 1.012769 |
| N13 | C29 | 1.451262 |
| N13 | C30 | 1.447327 |
| N13 | C27 | 1.329530 |
| N14 | C27 | 1.347354 |
| N14 | C26 | 1.314483 |
| N15 | C26 | 1.328562 |
| N15 | C28 | 1.321302 |
| N16 | C27 | 1.338465 |
| N16 | C28 | 1.311700 |
| C17 | C18 | 1.401826 |
| C17 | C19 | 1.401743 |
| C18 | C22 | 1.501781 |
| C18 | C20 | 1.396961 |
| C19 | C24 | 1.499256 |
| C19 | C21 | 1.384372 |
| C20 | C23 | 1.379705 |
| C20 | H34 | 1.082230 |
| C21 | C23 | 1.384561 |
| C21 | H35 | 1.082089 |
| C22 | H38 | 1.089252 |
| C22 | H37 | 1.088198 |
| C22 | H36 | 1.086288 |
| C23 | H39 | 1.081627 |
| C29 | H43 | 1.090462 |
| C29 | H41 | 1.088495 |
| C29 | H42 | 1.086748 |
| C30 | H45 | 1.091048 |
| C30 | H44 | 1.090884 |
| C30 | H46 | 1.083921 |
| C31 | H47 | 1.090384 |
| C31 | H48 | 1.089801 |
| C31 | H49 | 1.086442 |
| C32 | C33 | 1.510326 |
| C32 | H50 | 1.092425 |
| C32 | H51 | 1.092368 |
Solvation input
| CPCM Dielectric | -0.04626895Eh |
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 | -2137.15611001 | Eh |
| Nuclear Repulsion | 3871.37671777 | Eh |
| Electronic Energy | -6008.53282778 | Eh |
| One Electron Energy | -10638.21642717 | Eh |
| Two Electron Energy | 4629.68359939 | Eh |
| Potential Energy | -4266.70089382 | Eh |
| Kinetic Energy | 2129.54478381 | Eh |
| Virial Ratio | 2.00357416 | |
| Dispersion correction | -0.029957772 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.87519 | -34.44217 | 1.43302 |
| y | -10.31255 | 11.83868 | 1.52612 |
| z | -25.37259 | 24.61358 | -0.75901 |
| μ [Debye] | 5.66011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2137.15611001 | Eh |
| Final Single Point Energy | -2137.18606778 | |
| CPCM Dielectric | -0.04626895 | Eh |
| Nuclear Repulsion | 3871.37671777 | Eh |
| Dispersion correction | -0.029957772 | Eh |
Report data
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