GENERAL INFO
| Title: | propyrisulfuron_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427951 |
| 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 | 1.695930 |
| S2 | C15 | 1.734055 |
| S2 | N11 | 1.655999 |
| S2 | O3 | 1.448181 |
| S2 | O4 | 1.441494 |
| O5 | C24 | 1.210193 |
| O6 | C29 | 1.425919 |
| O6 | C26 | 1.318908 |
| O7 | C30 | 1.424674 |
| O7 | C27 | 1.319254 |
| N8 | C15 | 1.370035 |
| N8 | C18 | 1.367217 |
| N8 | N9 | 1.326507 |
| N9 | C16 | 1.303765 |
| N10 | C22 | 1.329275 |
| N10 | C18 | 1.325752 |
| N11 | C24 | 1.371752 |
| N11 | H48 | 1.031607 |
| N12 | C25 | 1.379309 |
| N12 | C24 | 1.377113 |
| N12 | H40 | 1.011771 |
| N13 | C26 | 1.329657 |
| N13 | C25 | 1.322296 |
| N14 | C27 | 1.326009 |
| N14 | C25 | 1.320088 |
| C15 | C22 | 1.382564 |
| C16 | C17 | 1.494769 |
| C16 | C20 | 1.424070 |
| C17 | C19 | 1.531527 |
| C17 | H32 | 1.093200 |
| C17 | H31 | 1.091141 |
| C18 | C21 | 1.404293 |
| C19 | C23 | 1.519624 |
| C19 | H34 | 1.093304 |
| C19 | H33 | 1.092759 |
| C20 | C21 | 1.358395 |
| C20 | H35 | 1.081132 |
| C21 | H36 | 1.080604 |
| C23 | H37 | 1.091585 |
| C23 | H39 | 1.091300 |
| C23 | H38 | 1.090905 |
| C26 | C28 | 1.384152 |
| C27 | C28 | 1.390864 |
| C28 | H41 | 1.080161 |
| C29 | H44 | 1.091160 |
| C29 | H42 | 1.090526 |
| C29 | H43 | 1.086808 |
| C30 | H46 | 1.090389 |
| C30 | H45 | 1.090175 |
| C30 | H47 | 1.086797 |
Solvation input
| CPCM Dielectric | -0.04400150Eh |
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 | -2238.50056743 | Eh |
| Nuclear Repulsion | 3609.96521137 | Eh |
| Electronic Energy | -5848.46577880 | Eh |
| One Electron Energy | -10251.17490610 | Eh |
| Two Electron Energy | 4402.70912730 | Eh |
| Potential Energy | -4469.94052434 | Eh |
| Kinetic Energy | 2231.43995691 | Eh |
| Virial Ratio | 2.00316415 | |
| Dispersion correction | -0.031700779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.36214 | -42.64034 | 4.72180 |
| y | 17.75036 | -14.46801 | 3.28235 |
| z | -9.65749 | 8.50418 | -1.15331 |
| μ [Debye] | 14.90789 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50056743 | Eh |
| Final Single Point Energy | -2238.53226821 | |
| CPCM Dielectric | -0.0440015 | Eh |
| Nuclear Repulsion | 3609.96521137 | Eh |
| Dispersion correction | -0.031700779 | Eh |
Report data
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