GENERAL INFO
| Title: | propyrisulfuron_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427886 |
| 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 | 1.695248 |
| S2 | C15 | 1.734267 |
| S2 | N11 | 1.657666 |
| S2 | O3 | 1.446975 |
| S2 | O4 | 1.440256 |
| O5 | C24 | 1.209423 |
| O6 | C29 | 1.426383 |
| O6 | C26 | 1.320081 |
| O7 | C30 | 1.425170 |
| O7 | C27 | 1.319218 |
| N8 | C15 | 1.370307 |
| N8 | C18 | 1.368137 |
| N8 | N9 | 1.324418 |
| N9 | C16 | 1.305009 |
| N10 | C22 | 1.329167 |
| N10 | C18 | 1.326477 |
| N11 | C24 | 1.373362 |
| N11 | H48 | 1.032308 |
| N12 | C25 | 1.378275 |
| N12 | C24 | 1.377718 |
| N12 | H40 | 1.011778 |
| N13 | C26 | 1.329141 |
| N13 | C25 | 1.321902 |
| N14 | C27 | 1.325583 |
| N14 | C25 | 1.319580 |
| C15 | C22 | 1.382584 |
| C16 | C17 | 1.497939 |
| C16 | C20 | 1.422379 |
| C17 | C19 | 1.530999 |
| C17 | H31 | 1.091988 |
| C17 | H32 | 1.090736 |
| C18 | C21 | 1.402937 |
| C19 | C23 | 1.520079 |
| C19 | H33 | 1.092960 |
| C19 | H34 | 1.092217 |
| C20 | C21 | 1.359944 |
| C20 | H35 | 1.080783 |
| C21 | H36 | 1.080600 |
| C23 | H37 | 1.091858 |
| C23 | H39 | 1.091668 |
| C23 | H38 | 1.090573 |
| C26 | C28 | 1.383924 |
| C27 | C28 | 1.391506 |
| C28 | H41 | 1.080139 |
| C29 | H43 | 1.090801 |
| C29 | H42 | 1.090470 |
| C29 | H44 | 1.086708 |
| C30 | H47 | 1.090123 |
| C30 | H46 | 1.089963 |
| C30 | H45 | 1.086829 |
Solvation input
| CPCM Dielectric | -0.04384533Eh |
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 | -2238.50099507 | Eh |
| Nuclear Repulsion | 3585.89522533 | Eh |
| Electronic Energy | -5824.39622040 | Eh |
| One Electron Energy | -10203.02628715 | Eh |
| Two Electron Energy | 4378.63006675 | Eh |
| Potential Energy | -4469.94777229 | Eh |
| Kinetic Energy | 2231.44677722 | Eh |
| Virial Ratio | 2.00316128 | |
| Dispersion correction | -0.030290595 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.34943 | -34.58400 | 4.76542 |
| y | 17.05623 | -13.84596 | 3.21028 |
| z | -18.88047 | 18.06054 | -0.81993 |
| μ [Debye] | 14.75282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50099507 | Eh |
| Final Single Point Energy | -2238.53128567 | |
| CPCM Dielectric | -0.04384533 | Eh |
| Nuclear Repulsion | 3585.89522533 | Eh |
| Dispersion correction | -0.030290595 | Eh |
Report data
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