GENERAL INFO
| Title: | propyrisulfuron_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427940 |
| 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 | 1.700315 |
| S2 | C15 | 1.739320 |
| S2 | N11 | 1.661137 |
| S2 | O4 | 1.447036 |
| S2 | O3 | 1.439803 |
| O5 | C24 | 1.211560 |
| O6 | C29 | 1.425208 |
| O6 | C26 | 1.319597 |
| O7 | C30 | 1.424946 |
| O7 | C27 | 1.319492 |
| N8 | C15 | 1.371514 |
| N8 | C18 | 1.369896 |
| N8 | N9 | 1.324466 |
| N9 | C16 | 1.302842 |
| N10 | C18 | 1.327591 |
| N10 | C22 | 1.325196 |
| N11 | C24 | 1.370211 |
| N11 | H48 | 1.030929 |
| N12 | C25 | 1.378986 |
| N12 | C24 | 1.374774 |
| N12 | H40 | 1.011838 |
| N13 | C26 | 1.329482 |
| N13 | C25 | 1.322298 |
| N14 | C27 | 1.325594 |
| N14 | C25 | 1.319156 |
| C15 | C22 | 1.381658 |
| C16 | C17 | 1.495307 |
| C16 | C20 | 1.423380 |
| C17 | C19 | 1.530953 |
| C17 | H31 | 1.093361 |
| C17 | H32 | 1.091224 |
| C18 | C21 | 1.403959 |
| C19 | C23 | 1.519884 |
| C19 | H33 | 1.093676 |
| C19 | H34 | 1.093113 |
| C20 | C21 | 1.357675 |
| C20 | H35 | 1.081189 |
| C21 | H36 | 1.080645 |
| C23 | H38 | 1.091727 |
| C23 | H39 | 1.091588 |
| C23 | H37 | 1.090718 |
| C26 | C28 | 1.384190 |
| C27 | C28 | 1.390613 |
| C28 | H41 | 1.080239 |
| C29 | H43 | 1.090950 |
| C29 | H42 | 1.090572 |
| C29 | H44 | 1.086709 |
| C30 | H47 | 1.090161 |
| C30 | H45 | 1.090125 |
| C30 | H46 | 1.086894 |
Solvation input
| CPCM Dielectric | -0.04171397Eh |
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 | -2238.49984345 | Eh |
| Nuclear Repulsion | 3451.16468977 | Eh |
| Electronic Energy | -5689.66453322 | Eh |
| One Electron Energy | -9935.13256095 | Eh |
| Two Electron Energy | 4245.46802773 | Eh |
| Potential Energy | -4469.93439148 | Eh |
| Kinetic Energy | 2231.43454804 | Eh |
| Virial Ratio | 2.00316626 | |
| Dispersion correction | -0.026095302 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.53444 | 1.97692 | 0.44248 |
| y | 22.94799 | -21.54053 | 1.40747 |
| z | -12.61904 | 14.33401 | 1.71498 |
| μ [Debye] | 5.75025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49984345 | Eh |
| Final Single Point Energy | -2238.52593875 | |
| CPCM Dielectric | -0.04171397 | Eh |
| Nuclear Repulsion | 3451.16468977 | Eh |
| Dispersion correction | -0.026095302 | Eh |
Report data
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