GENERAL INFO
| Title: | propyrisulfuron_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427900 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.695087 |
| S2 | C15 | 1.729108 |
| S2 | N11 | 1.655977 |
| S2 | O3 | 1.447568 |
| S2 | O4 | 1.441829 |
| O5 | C24 | 1.210188 |
| O6 | C29 | 1.425211 |
| O6 | C26 | 1.319951 |
| O7 | C30 | 1.424397 |
| O7 | C27 | 1.319528 |
| N8 | C15 | 1.370411 |
| N8 | C18 | 1.366303 |
| N8 | N9 | 1.326498 |
| N9 | C16 | 1.303787 |
| N10 | C22 | 1.329243 |
| N10 | C18 | 1.326482 |
| N11 | C24 | 1.370352 |
| N11 | H48 | 1.029886 |
| N12 | C25 | 1.377631 |
| N12 | C24 | 1.377023 |
| N12 | H40 | 1.011787 |
| N13 | C26 | 1.329157 |
| N13 | C25 | 1.322460 |
| N14 | C27 | 1.325534 |
| N14 | C25 | 1.319958 |
| C15 | C22 | 1.382659 |
| C16 | C17 | 1.495179 |
| C16 | C20 | 1.424469 |
| C17 | C19 | 1.531134 |
| C17 | H32 | 1.093081 |
| C17 | H31 | 1.091586 |
| C18 | C21 | 1.404363 |
| C19 | C23 | 1.519559 |
| C19 | H33 | 1.093675 |
| C19 | H34 | 1.092139 |
| C20 | C21 | 1.358374 |
| C20 | H35 | 1.081202 |
| C21 | H36 | 1.080634 |
| C23 | H39 | 1.091729 |
| C23 | H37 | 1.091369 |
| C23 | H38 | 1.090841 |
| C26 | C28 | 1.384144 |
| C27 | C28 | 1.391196 |
| C28 | H41 | 1.080141 |
| C29 | H43 | 1.091638 |
| C29 | H44 | 1.090714 |
| C29 | H42 | 1.086873 |
| C30 | H47 | 1.090347 |
| C30 | H46 | 1.090197 |
| C30 | H45 | 1.086935 |
Solvation input
| CPCM Dielectric | -0.04431437Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2238.50223106 | Eh |
| Nuclear Repulsion | 3566.17840439 | Eh |
| Electronic Energy | -5804.68063545 | Eh |
| One Electron Energy | -10164.11693836 | Eh |
| Two Electron Energy | 4359.43630291 | Eh |
| Potential Energy | -4469.94261840 | Eh |
| Kinetic Energy | 2231.44038734 | Eh |
| Virial Ratio | 2.00316470 | |
| Dispersion correction | -0.029550490 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.16405 | -36.96254 | 4.20152 |
| y | 17.42149 | -14.12528 | 3.29620 |
| z | -13.24503 | 11.77455 | -1.47048 |
| μ [Debye] | 14.07890 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50223106 | Eh |
| Final Single Point Energy | -2238.53178155 | |
| CPCM Dielectric | -0.04431437 | Eh |
| Nuclear Repulsion | 3566.17840439 | Eh |
| Dispersion correction | -0.029550490 | Eh |
Report data
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