GENERAL INFO
| Title: | propyrisulfuron_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427926 |
| 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 | 1.697907 |
| S2 | C15 | 1.733979 |
| S2 | N11 | 1.662381 |
| S2 | O3 | 1.446679 |
| S2 | O4 | 1.441419 |
| O5 | C24 | 1.211668 |
| O6 | C29 | 1.425765 |
| O6 | C26 | 1.319469 |
| O7 | C30 | 1.425112 |
| O7 | C27 | 1.319990 |
| N8 | C15 | 1.372713 |
| N8 | C18 | 1.368997 |
| N8 | N9 | 1.320871 |
| N9 | C16 | 1.302840 |
| N10 | C18 | 1.328442 |
| N10 | C22 | 1.325406 |
| N11 | C24 | 1.368095 |
| N11 | H48 | 1.031311 |
| N12 | C25 | 1.377544 |
| N12 | C24 | 1.376128 |
| N12 | H40 | 1.011570 |
| N13 | C26 | 1.328990 |
| N13 | C25 | 1.322326 |
| N14 | C27 | 1.325522 |
| N14 | C25 | 1.319335 |
| C15 | C22 | 1.383598 |
| C16 | C17 | 1.495475 |
| C16 | C20 | 1.421661 |
| C17 | C19 | 1.531436 |
| C17 | H31 | 1.092262 |
| C17 | H32 | 1.091627 |
| C18 | C21 | 1.403183 |
| C19 | C23 | 1.519371 |
| C19 | H33 | 1.093662 |
| C19 | H34 | 1.093338 |
| C20 | C21 | 1.359223 |
| C20 | H35 | 1.081074 |
| C21 | H36 | 1.080645 |
| C23 | H38 | 1.091612 |
| C23 | H39 | 1.091582 |
| C23 | H37 | 1.090714 |
| C26 | C28 | 1.384567 |
| C27 | C28 | 1.390754 |
| C28 | H41 | 1.080153 |
| C29 | H44 | 1.090978 |
| C29 | H42 | 1.090714 |
| C29 | H43 | 1.086666 |
| C30 | H46 | 1.090128 |
| C30 | H47 | 1.090119 |
| C30 | H45 | 1.086866 |
Solvation input
| CPCM Dielectric | -0.03975118Eh |
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 | -2238.49948612 | Eh |
| Nuclear Repulsion | 3440.60156326 | Eh |
| Electronic Energy | -5679.10104938 | Eh |
| One Electron Energy | -9914.14624475 | Eh |
| Two Electron Energy | 4235.04519537 | Eh |
| Potential Energy | -4469.94405623 | Eh |
| Kinetic Energy | 2231.44457011 | Eh |
| Virial Ratio | 2.00316159 | |
| Dispersion correction | -0.025406832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.38750 | -15.49591 | 1.89160 |
| y | 25.47419 | -23.56171 | 1.91248 |
| z | 16.70025 | -17.33014 | -0.62989 |
| μ [Debye] | 7.02222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49948612 | Eh |
| Final Single Point Energy | -2238.52489295 | |
| CPCM Dielectric | -0.03975118 | Eh |
| Nuclear Repulsion | 3440.60156326 | Eh |
| Dispersion correction | -0.025406832 | Eh |
Report data
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