GENERAL INFO
| Title: | metazosulfuron_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429948 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H18ClN7O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.702200 |
| S2 | O6 | 1.443679 |
| S2 | N12 | 1.648974 |
| S2 | C17 | 1.763277 |
| S2 | O5 | 1.446486 |
| O3 | C19 | 1.438982 |
| O3 | C20 | 1.329468 |
| O4 | C21 | 1.418018 |
| O4 | N13 | 1.372068 |
| O7 | C25 | 1.212977 |
| O8 | C27 | 1.318844 |
| O8 | C30 | 1.426552 |
| O9 | C31 | 1.424916 |
| O9 | C28 | 1.320457 |
| N10 | C17 | 1.348647 |
| N10 | N11 | 1.320643 |
| N10 | C24 | 1.453863 |
| N11 | C22 | 1.312683 |
| N12 | C25 | 1.370388 |
| N12 | H41 | 1.031959 |
| N13 | C20 | 1.272784 |
| N14 | H42 | 1.012385 |
| N14 | C25 | 1.371513 |
| N14 | C26 | 1.380390 |
| N15 | C27 | 1.329238 |
| N15 | C26 | 1.320869 |
| N16 | C28 | 1.325707 |
| N16 | C26 | 1.319567 |
| C17 | C18 | 1.384326 |
| C18 | C20 | 1.461893 |
| C18 | C22 | 1.397011 |
| C19 | C23 | 1.507203 |
| C19 | H32 | 1.094370 |
| C19 | C21 | 1.510311 |
| C21 | H33 | 1.097016 |
| C21 | H34 | 1.089541 |
| C23 | H37 | 1.090877 |
| C23 | H36 | 1.090061 |
| C23 | H35 | 1.090105 |
| C24 | H39 | 1.086306 |
| C24 | H38 | 1.085442 |
| C24 | H40 | 1.084853 |
| C27 | C29 | 1.385240 |
| C28 | C29 | 1.390139 |
| C29 | H43 | 1.080473 |
| C30 | H45 | 1.087135 |
| C30 | H46 | 1.089178 |
| C30 | H44 | 1.090452 |
| C31 | H49 | 1.087070 |
| C31 | H48 | 1.090308 |
| C31 | H47 | 1.090192 |
Solvation input
| CPCM Dielectric | -0.03963055Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2350.80729364 | Eh |
| Nuclear Repulsion | 3834.80248782 | Eh |
| Electronic Energy | -6185.60978146 | Eh |
| One Electron Energy | -10857.91837746 | Eh |
| Two Electron Energy | 4672.30859600 | Eh |
| Potential Energy | -4694.18810685 | Eh |
| Kinetic Energy | 2343.38081321 | Eh |
| Virial Ratio | 2.00316913 | |
| Dispersion correction | -0.030181121 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.09295 | -16.06698 | 2.02597 |
| y | 10.70746 | -9.05291 | 1.65455 |
| z | -0.25652 | 1.47002 | 1.21350 |
| μ [Debye] | 7.32932 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80729364 | Eh |
| Final Single Point Energy | -2350.83747477 | |
| CPCM Dielectric | -0.03963055 | Eh |
| Nuclear Repulsion | 3834.80248782 | Eh |
| Dispersion correction | -0.030181121 | Eh |
Report data
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