GENERAL INFO
| Title: | propyrisulfuron_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427943 |
| 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 | 1.700532 |
| S2 | C15 | 1.739580 |
| S2 | N11 | 1.660349 |
| S2 | O4 | 1.447351 |
| S2 | O3 | 1.439838 |
| O5 | C24 | 1.211455 |
| O6 | C29 | 1.425251 |
| O6 | C26 | 1.319560 |
| O7 | C30 | 1.425029 |
| O7 | C27 | 1.319495 |
| N8 | C15 | 1.371268 |
| N8 | C18 | 1.369859 |
| N8 | N9 | 1.324686 |
| N9 | C16 | 1.302745 |
| N10 | C18 | 1.327311 |
| N10 | C22 | 1.325350 |
| N11 | C24 | 1.370383 |
| N11 | H48 | 1.031063 |
| N12 | C25 | 1.379274 |
| N12 | C24 | 1.374648 |
| N12 | H40 | 1.011892 |
| N13 | C26 | 1.329544 |
| N13 | C25 | 1.322320 |
| N14 | C27 | 1.325611 |
| N14 | C25 | 1.318905 |
| C15 | C22 | 1.381333 |
| C16 | C17 | 1.495037 |
| C16 | C20 | 1.423229 |
| C17 | C19 | 1.530648 |
| C17 | H31 | 1.093308 |
| C17 | H32 | 1.091081 |
| C18 | C21 | 1.404033 |
| C19 | C23 | 1.519426 |
| C19 | H33 | 1.093568 |
| C19 | H34 | 1.092909 |
| C20 | C21 | 1.357532 |
| C20 | H35 | 1.081168 |
| C21 | H36 | 1.080467 |
| C23 | H37 | 1.091477 |
| C23 | H38 | 1.091389 |
| C23 | H39 | 1.090436 |
| C26 | C28 | 1.384225 |
| C27 | C28 | 1.390547 |
| C28 | H41 | 1.080222 |
| C29 | H42 | 1.090942 |
| C29 | H44 | 1.090533 |
| C29 | H43 | 1.086619 |
| C30 | H45 | 1.090070 |
| C30 | H46 | 1.090041 |
| C30 | H47 | 1.086862 |
Solvation input
| CPCM Dielectric | -0.04183055Eh |
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 | -2238.49976885 | Eh |
| Nuclear Repulsion | 3452.07767372 | Eh |
| Electronic Energy | -5690.57744257 | Eh |
| One Electron Energy | -9936.95212382 | Eh |
| Two Electron Energy | 4246.37468125 | Eh |
| Potential Energy | -4469.94133148 | Eh |
| Kinetic Energy | 2231.44156263 | Eh |
| Virial Ratio | 2.00316307 | |
| Dispersion correction | -0.026158423 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.93959 | 3.23946 | 0.29987 |
| y | 22.39786 | -21.05865 | 1.33921 |
| z | -12.77105 | 14.46385 | 1.69281 |
| μ [Debye] | 5.53914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49976885 | Eh |
| Final Single Point Energy | -2238.52592727 | |
| CPCM Dielectric | -0.04183055 | Eh |
| Nuclear Repulsion | 3452.07767372 | Eh |
| Dispersion correction | -0.026158423 | Eh |
Report data
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