GENERAL INFO
| Title: | metazosulfuron_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429976 |
| 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 | 1.702282 |
| S2 | N12 | 1.651094 |
| S2 | O5 | 1.443862 |
| S2 | O6 | 1.446433 |
| S2 | C17 | 1.766572 |
| O3 | C20 | 1.331227 |
| O3 | C19 | 1.436887 |
| O4 | C21 | 1.419302 |
| O4 | N13 | 1.369097 |
| O7 | C25 | 1.213292 |
| O8 | C27 | 1.319458 |
| O8 | C30 | 1.425814 |
| O9 | C28 | 1.320310 |
| O9 | C31 | 1.424790 |
| N10 | C24 | 1.453725 |
| N10 | N11 | 1.320480 |
| N10 | C17 | 1.348471 |
| N11 | C22 | 1.312148 |
| N12 | H41 | 1.031000 |
| N12 | C25 | 1.369986 |
| N13 | C20 | 1.273382 |
| N14 | C25 | 1.370959 |
| N14 | C26 | 1.380058 |
| N14 | H42 | 1.012471 |
| N15 | C26 | 1.320815 |
| N15 | C27 | 1.329328 |
| N16 | C28 | 1.325648 |
| N16 | C26 | 1.319103 |
| C17 | C18 | 1.386341 |
| C18 | C22 | 1.399136 |
| C18 | C20 | 1.458667 |
| C19 | H32 | 1.095085 |
| C19 | C23 | 1.506371 |
| C19 | C21 | 1.510508 |
| C21 | H34 | 1.089841 |
| C21 | H33 | 1.096846 |
| C23 | H36 | 1.090034 |
| C23 | H37 | 1.090756 |
| C23 | H35 | 1.090058 |
| C24 | H40 | 1.086403 |
| C24 | H38 | 1.084838 |
| C24 | H39 | 1.084705 |
| C27 | C29 | 1.385329 |
| C28 | C29 | 1.390014 |
| C29 | H43 | 1.080431 |
| C30 | H46 | 1.087131 |
| C30 | H45 | 1.089983 |
| C30 | H44 | 1.090488 |
| C31 | H48 | 1.090302 |
| C31 | H49 | 1.087111 |
| C31 | H47 | 1.090217 |
Solvation input
| CPCM Dielectric | -0.03974267Eh |
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 | -2350.80697413 | Eh |
| Nuclear Repulsion | 3836.08988319 | Eh |
| Electronic Energy | -6186.89685733 | Eh |
| One Electron Energy | -10860.50766628 | Eh |
| Two Electron Energy | 4673.61080895 | Eh |
| Potential Energy | -4694.19118872 | Eh |
| Kinetic Energy | 2343.38421459 | Eh |
| Virial Ratio | 2.00316754 | |
| Dispersion correction | -0.030177352 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.81806 | -16.77146 | 2.04660 |
| y | 9.33870 | -7.34867 | 1.99003 |
| z | 5.04099 | -5.47720 | -0.43621 |
| μ [Debye] | 7.34006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80697413 | Eh |
| Final Single Point Energy | -2350.83715148 | |
| CPCM Dielectric | -0.03974267 | Eh |
| Nuclear Repulsion | 3836.08988319 | Eh |
| Dispersion correction | -0.030177352 | Eh |
Report data
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