GENERAL INFO
| Title: | cyclosulfamuron_CONF156_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/428173 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N5O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | N9 | 1.664295 |
| S1 | N8 | 1.648552 |
| S1 | O3 | 1.443157 |
| S1 | O4 | 1.440615 |
| O2 | C16 | 1.214012 |
| O5 | C23 | 1.213214 |
| O6 | C28 | 1.425657 |
| O6 | C25 | 1.319451 |
| O7 | C29 | 1.424413 |
| O7 | C26 | 1.319466 |
| N8 | C18 | 1.417765 |
| N8 | H37 | 1.016152 |
| N9 | C23 | 1.366323 |
| N9 | H48 | 1.030131 |
| N10 | C24 | 1.379103 |
| N10 | C23 | 1.375969 |
| N10 | H40 | 1.011681 |
| N11 | C25 | 1.329248 |
| N11 | C24 | 1.322075 |
| N12 | C26 | 1.325746 |
| N12 | C24 | 1.319421 |
| C13 | C15 | 1.511366 |
| C13 | C14 | 1.508905 |
| C13 | C16 | 1.478990 |
| C13 | H30 | 1.080707 |
| C14 | C15 | 1.478627 |
| C14 | H31 | 1.082115 |
| C14 | H32 | 1.081991 |
| C15 | H34 | 1.082472 |
| C15 | H33 | 1.082141 |
| C16 | C17 | 1.497598 |
| C17 | C18 | 1.396803 |
| C17 | C19 | 1.394601 |
| C18 | C20 | 1.390377 |
| C19 | C21 | 1.384286 |
| C19 | H35 | 1.082095 |
| C20 | C22 | 1.384418 |
| C20 | H36 | 1.082902 |
| C21 | C22 | 1.387514 |
| C21 | H38 | 1.081731 |
| C22 | H39 | 1.081834 |
| C25 | C27 | 1.384069 |
| C26 | C27 | 1.390810 |
| C27 | H41 | 1.080248 |
| C28 | H44 | 1.090832 |
| C28 | H42 | 1.090566 |
| C28 | H43 | 1.086737 |
| C29 | H47 | 1.090172 |
| C29 | H46 | 1.090060 |
| C29 | H45 | 1.086925 |
Solvation input
| CPCM Dielectric | -0.04210385Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.73374093 | Eh |
| Nuclear Repulsion | 3148.79052473 | Eh |
| Electronic Energy | -4931.52426566 | Eh |
| One Electron Energy | -8702.50566511 | Eh |
| Two Electron Energy | 3770.98139945 | Eh |
| Potential Energy | -3558.89322435 | Eh |
| Kinetic Energy | 1776.15948342 | Eh |
| Virial Ratio | 2.00370139 | |
| Dispersion correction | -0.027933739 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.70813 | 3.25293 | 2.54480 |
| y | -6.60002 | 7.27486 | 0.67484 |
| z | -5.65627 | 3.83048 | -1.82579 |
| μ [Debye] | 8.14364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.73374093 | Eh |
| Final Single Point Energy | -1782.76167467 | |
| CPCM Dielectric | -0.04210385 | Eh |
| Nuclear Repulsion | 3148.79052473 | Eh |
| Dispersion correction | -0.027933739 | Eh |
Report data
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