GENERAL INFO
| Title: | propyrisulfuron_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427896 |
| 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 | 1.695866 |
| S2 | C15 | 1.734342 |
| S2 | N11 | 1.655700 |
| S2 | O4 | 1.448167 |
| S2 | O3 | 1.441047 |
| O5 | C24 | 1.209572 |
| O6 | C29 | 1.426617 |
| O6 | C26 | 1.319868 |
| O7 | C30 | 1.426211 |
| O7 | C27 | 1.319287 |
| N8 | C15 | 1.370527 |
| N8 | C18 | 1.368126 |
| N8 | N9 | 1.325753 |
| N9 | C16 | 1.304926 |
| N10 | C22 | 1.329152 |
| N10 | C18 | 1.326190 |
| N11 | C24 | 1.371842 |
| N11 | H48 | 1.032690 |
| N12 | C25 | 1.378559 |
| N12 | C24 | 1.378087 |
| N12 | H40 | 1.011834 |
| N13 | C26 | 1.329235 |
| N13 | C25 | 1.322897 |
| N14 | C27 | 1.326235 |
| N14 | C25 | 1.319846 |
| C15 | C22 | 1.382543 |
| C16 | C17 | 1.496890 |
| C16 | C20 | 1.423503 |
| C17 | C19 | 1.533611 |
| C17 | H31 | 1.092297 |
| C17 | H32 | 1.091009 |
| C18 | C21 | 1.403754 |
| C19 | C23 | 1.520242 |
| C19 | H34 | 1.091934 |
| C19 | H33 | 1.091924 |
| C20 | C21 | 1.359324 |
| C20 | H35 | 1.080721 |
| C21 | H36 | 1.080612 |
| C23 | H37 | 1.091809 |
| C23 | H39 | 1.091286 |
| C23 | H38 | 1.090740 |
| C26 | C28 | 1.384196 |
| C27 | C28 | 1.391108 |
| C28 | H41 | 1.080243 |
| C29 | H44 | 1.091318 |
| C29 | H43 | 1.090845 |
| C29 | H42 | 1.086972 |
| C30 | H46 | 1.090249 |
| C30 | H47 | 1.090033 |
| C30 | H45 | 1.086781 |
Solvation input
| CPCM Dielectric | -0.04403172Eh |
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 | -2238.50012310 | Eh |
| Nuclear Repulsion | 3609.65509939 | Eh |
| Electronic Energy | -5848.15522249 | Eh |
| One Electron Energy | -10250.54959112 | Eh |
| Two Electron Energy | 4402.39436864 | Eh |
| Potential Energy | -4469.92610227 | Eh |
| Kinetic Energy | 2231.42597917 | Eh |
| Virial Ratio | 2.00317023 | |
| Dispersion correction | -0.031329014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 42.33613 | -37.82529 | 4.51084 |
| y | 19.10847 | -15.85570 | 3.25277 |
| z | 14.40564 | -12.63437 | 1.77127 |
| μ [Debye] | 14.83539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.5001231 | Eh |
| Final Single Point Energy | -2238.53145211 | |
| CPCM Dielectric | -0.04403172 | Eh |
| Nuclear Repulsion | 3609.65509939 | Eh |
| Dispersion correction | -0.031329014 | Eh |
Report data
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