GENERAL INFO
| Title: | propyrisulfuron_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427948 |
| 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 | 1.694440 |
| S2 | C15 | 1.730359 |
| S2 | N11 | 1.658004 |
| S2 | O3 | 1.446726 |
| S2 | O4 | 1.440921 |
| O5 | C24 | 1.210055 |
| O6 | C29 | 1.425465 |
| O6 | C26 | 1.319901 |
| O7 | C30 | 1.425218 |
| O7 | C27 | 1.319174 |
| N8 | C15 | 1.370557 |
| N8 | C18 | 1.367929 |
| N8 | N9 | 1.323578 |
| N9 | C16 | 1.305477 |
| N10 | C22 | 1.328085 |
| N10 | C18 | 1.327218 |
| N11 | C24 | 1.370863 |
| N11 | H48 | 1.029064 |
| N12 | C25 | 1.377678 |
| N12 | C24 | 1.377284 |
| N12 | H40 | 1.011787 |
| N13 | C26 | 1.329502 |
| N13 | C25 | 1.322565 |
| N14 | C27 | 1.325688 |
| N14 | C25 | 1.319709 |
| C15 | C22 | 1.383742 |
| C16 | C17 | 1.500063 |
| C16 | C20 | 1.421626 |
| C17 | C19 | 1.528319 |
| C17 | H31 | 1.092550 |
| C17 | H32 | 1.091419 |
| C18 | C21 | 1.402149 |
| C19 | C23 | 1.520298 |
| C19 | H33 | 1.092037 |
| C19 | H34 | 1.091549 |
| C20 | C21 | 1.360210 |
| C20 | H35 | 1.080725 |
| C21 | H36 | 1.080642 |
| C23 | H37 | 1.091807 |
| C23 | H39 | 1.091591 |
| C23 | H38 | 1.090870 |
| C26 | C28 | 1.383872 |
| C27 | C28 | 1.391258 |
| C28 | H41 | 1.080174 |
| C29 | H42 | 1.091424 |
| C29 | H43 | 1.090402 |
| C29 | H44 | 1.086768 |
| C30 | H47 | 1.090124 |
| C30 | H46 | 1.089998 |
| C30 | H45 | 1.086813 |
Solvation input
| CPCM Dielectric | -0.04355234Eh |
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 | -2238.50114801 | Eh |
| Nuclear Repulsion | 3587.92171931 | Eh |
| Electronic Energy | -5826.42286732 | Eh |
| One Electron Energy | -10207.55269438 | Eh |
| Two Electron Energy | 4381.12982705 | Eh |
| Potential Energy | -4469.94613086 | Eh |
| Kinetic Energy | 2231.44498284 | Eh |
| Virial Ratio | 2.00316215 | |
| Dispersion correction | -0.030427092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.73745 | -37.46446 | 4.27299 |
| y | 16.32216 | -13.15556 | 3.16661 |
| z | -12.60888 | 11.20791 | -1.40098 |
| μ [Debye] | 13.97955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50114801 | Eh |
| Final Single Point Energy | -2238.53157511 | |
| CPCM Dielectric | -0.04355234 | Eh |
| Nuclear Repulsion | 3587.92171931 | Eh |
| Dispersion correction | -0.030427092 | Eh |
Report data
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