GENERAL INFO
| Title: | metazosulfuron_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429960 |
| 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 | 1.701852 |
| S2 | O6 | 1.443849 |
| S2 | O5 | 1.446487 |
| S2 | C17 | 1.764008 |
| S2 | N12 | 1.650858 |
| O3 | C20 | 1.331102 |
| O3 | C19 | 1.437293 |
| O4 | C21 | 1.419325 |
| O4 | N13 | 1.370977 |
| O7 | C25 | 1.213218 |
| O8 | C27 | 1.320312 |
| O8 | C30 | 1.424677 |
| O9 | C28 | 1.319188 |
| O9 | C31 | 1.426177 |
| N10 | N11 | 1.321100 |
| N10 | C24 | 1.452933 |
| N10 | C17 | 1.347853 |
| N11 | C22 | 1.312544 |
| N12 | H41 | 1.032478 |
| N12 | C25 | 1.369360 |
| N13 | C20 | 1.273537 |
| N14 | C26 | 1.379837 |
| N14 | H42 | 1.012501 |
| N14 | C25 | 1.371713 |
| N15 | C27 | 1.325500 |
| N15 | C26 | 1.319314 |
| N16 | C26 | 1.321016 |
| N16 | C28 | 1.329139 |
| C17 | C18 | 1.384670 |
| C18 | C20 | 1.459064 |
| C18 | C22 | 1.397878 |
| C19 | H32 | 1.090704 |
| C19 | C23 | 1.514033 |
| C19 | C21 | 1.512938 |
| C21 | H34 | 1.095977 |
| C21 | H33 | 1.089710 |
| C23 | H36 | 1.090439 |
| C23 | H35 | 1.089631 |
| C23 | H37 | 1.090557 |
| C24 | H39 | 1.086702 |
| C24 | H38 | 1.084331 |
| C24 | H40 | 1.084575 |
| C27 | C29 | 1.390245 |
| C28 | C29 | 1.385261 |
| C29 | H43 | 1.080400 |
| C30 | H45 | 1.090260 |
| C30 | H44 | 1.090309 |
| C30 | H46 | 1.087030 |
| C31 | H48 | 1.089724 |
| C31 | H47 | 1.087024 |
| C31 | H49 | 1.090552 |
Solvation input
| CPCM Dielectric | -0.03971269Eh |
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 | -2350.80616745 | Eh |
| Nuclear Repulsion | 3845.29172026 | Eh |
| Electronic Energy | -6196.09788771 | Eh |
| One Electron Energy | -10878.87441213 | Eh |
| Two Electron Energy | 4682.77652442 | Eh |
| Potential Energy | -4694.19280923 | Eh |
| Kinetic Energy | 2343.38664178 | Eh |
| Virial Ratio | 2.00316616 | |
| Dispersion correction | -0.030877713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.67751 | -18.71516 | 1.96235 |
| y | 7.44949 | -5.56708 | 1.88241 |
| z | 0.69184 | -0.33782 | 0.35402 |
| μ [Debye] | 6.97010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80616745 | Eh |
| Final Single Point Energy | -2350.83704516 | |
| CPCM Dielectric | -0.03971269 | Eh |
| Nuclear Repulsion | 3845.29172026 | Eh |
| Dispersion correction | -0.030877713 | Eh |
Report data
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