GENERAL INFO
| Title: | metazosulfuron_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429954 |
| 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 | 1.702032 |
| S2 | O6 | 1.443560 |
| S2 | O5 | 1.447098 |
| S2 | C17 | 1.764524 |
| S2 | N12 | 1.650818 |
| O3 | C20 | 1.328112 |
| O3 | C19 | 1.439762 |
| O4 | C21 | 1.417216 |
| O4 | N13 | 1.373790 |
| O7 | C25 | 1.212794 |
| O8 | C27 | 1.320171 |
| O8 | C30 | 1.424629 |
| O9 | C31 | 1.425891 |
| O9 | C28 | 1.319537 |
| N10 | N11 | 1.320691 |
| N10 | C24 | 1.452977 |
| N10 | C17 | 1.348238 |
| N11 | C22 | 1.312526 |
| N12 | H41 | 1.033438 |
| N12 | C25 | 1.371122 |
| N13 | C20 | 1.272965 |
| N14 | H42 | 1.012087 |
| N14 | C26 | 1.381176 |
| N14 | C25 | 1.371382 |
| N15 | C27 | 1.325596 |
| N15 | C26 | 1.318899 |
| N16 | C28 | 1.328737 |
| N16 | C26 | 1.320498 |
| C17 | C18 | 1.384061 |
| C18 | C22 | 1.396899 |
| C18 | C20 | 1.461665 |
| C19 | H32 | 1.094297 |
| C19 | C23 | 1.507450 |
| C19 | C21 | 1.510348 |
| C21 | H33 | 1.096871 |
| C21 | H34 | 1.089665 |
| C23 | H36 | 1.089952 |
| C23 | H37 | 1.090271 |
| C23 | H35 | 1.090943 |
| C24 | H38 | 1.086863 |
| C24 | H40 | 1.084953 |
| C24 | H39 | 1.084580 |
| C27 | C29 | 1.389991 |
| C28 | C29 | 1.385212 |
| C29 | H43 | 1.080369 |
| C30 | H45 | 1.089886 |
| C30 | H46 | 1.090335 |
| C30 | H44 | 1.086863 |
| C31 | H49 | 1.089505 |
| C31 | H48 | 1.086917 |
| C31 | H47 | 1.090313 |
Solvation input
| CPCM Dielectric | -0.03928272Eh |
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 | -2350.80606248 | Eh |
| Nuclear Repulsion | 3872.90824592 | Eh |
| Electronic Energy | -6223.71430839 | Eh |
| One Electron Energy | -10934.10410132 | Eh |
| Two Electron Energy | 4710.38979293 | Eh |
| Potential Energy | -4694.20405415 | Eh |
| Kinetic Energy | 2343.39799168 | Eh |
| Virial Ratio | 2.00316125 | |
| Dispersion correction | -0.031151431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.75959 | -16.84221 | 1.91738 |
| y | 9.94659 | -7.70395 | 2.24264 |
| z | -0.84633 | 1.49142 | 0.64509 |
| μ [Debye] | 7.67687 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2350.80606248 | Eh |
| Final Single Point Energy | -2350.83721391 | |
| CPCM Dielectric | -0.03928272 | Eh |
| Nuclear Repulsion | 3872.90824592 | Eh |
| Dispersion correction | -0.031151431 | Eh |
Report data
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